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ASINEX-ZINC01410397

 MMsINC code: MMs00253649
Type: Neutral
Formula: C25H23N3O2
SMILES:   O=C(Nc1ccccc1C)C(NC(=O)Cc1c2c([nH]c1)cccc2)c1ccccc1
InChI:   InChI=1/C25H23N3O2/c1-17-9-5-7-13-21(17)27-25(30)24(18-10-3-2-4-11-18)28-23(29)15-19-16-26-22-14-8-6-12-20(19)22/h2-14,16,24,26H,15H2,1H3,(H,27,30)(H,28,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -5.80718  SlogP: 4.61049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906315  Sterimol/B1: 2.1156  Sterimol/B2: 5.07882  Sterimol/B3: 6.58359
  Sterimol/B4: 6.66951  Sterimol/L: 18.9366 
 
 Surface and Volume Properties
  Accessible surface: 699.214  Positive charged surface: 405.003  Negative charged surface: 290.606  Volume: 393.875
  Hydrophobic surface: 604.173  Hydrophilic surface: 95.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.