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IBS-ZINC04870514

 MMsINC code: MMs01903245
Type: Neutral
Formula: C24H21N3O4
SMILES:   O(CC)c1ccc(cc1)C(=O)C1C(N(C(=O)C1=O)c1ncccn1)c1ccc(cc1)C
InChI:   InChI=1/C24H21N3O4/c1-3-31-18-11-9-17(10-12-18)21(28)19-20(16-7-5-15(2)6-8-16)27(23(30)22(19)29)24-25-13-4-14-26-24/h4-14,19-20H,3H2,1-2H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -5.94091  SlogP: 3.43532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765472  Sterimol/B1: 3.45972  Sterimol/B2: 4.3725  Sterimol/B3: 5.49576
  Sterimol/B4: 6.14787  Sterimol/L: 19.1883 
 
 Surface and Volume Properties
  Accessible surface: 692.135  Positive charged surface: 429.02  Negative charged surface: 263.115  Volume: 390.625
  Hydrophobic surface: 551.046  Hydrophilic surface: 141.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs01903248
IBS-ZINC04870514


MMs01903247
IBS-ZINC04870514


MMs01903246
IBS-ZINC04870514