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ASINEX-ZINC04813096

 MMsINC code: MMs00372166
Type: Neutral
Formula: C24H23N3O3
SMILES:   O=C1C(C(=O)c2ccc(cc2)C)C(N(CCCn2ccnc2)C1=O)c1ccccc1
InChI:   InChI=1/C24H23N3O3/c1-17-8-10-19(11-9-17)22(28)20-21(18-6-3-2-4-7-18)27(24(30)23(20)29)14-5-13-26-15-12-25-16-26/h2-4,6-12,15-16,20-21H,5,13-14H2,1H3/t20-,21+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.7292  SlogP: 3.59522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110083  Sterimol/B1: 3.48879  Sterimol/B2: 4.30929  Sterimol/B3: 5.33603
  Sterimol/B4: 8.83709  Sterimol/L: 17.8806 
 
 Surface and Volume Properties
  Accessible surface: 695.687  Positive charged surface: 416.023  Negative charged surface: 279.663  Volume: 393.5
  Hydrophobic surface: 564.418  Hydrophilic surface: 131.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00372169
ASINEX-ZINC04813096


MMs00372168
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MMs00372170
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MMs00372167
ASINEX-ZINC04813096