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COMGENEX-ZINC06677624

 MMsINC code: MMs01180104
Type: Tautomer
Formula: C25H21N3O3
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)c1n(cnc1)C)c1cc(ccc1)-c1ccccc1
InChI:   InChI=1/C25H21N3O3/c1-27-16-26-14-22(27)25(29)28(15-18-10-11-23-24(12-18)31-17-30-23)21-9-5-8-20(13-21)19-6-3-2-4-7-19/h2-14,16H,15,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -6.04941  SlogP: 5.2884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213785  Sterimol/B1: 2.46779  Sterimol/B2: 3.4419  Sterimol/B3: 6.1598
  Sterimol/B4: 9.35467  Sterimol/L: 16.216 
 
 Surface and Volume Properties
  Accessible surface: 659.998  Positive charged surface: 403.873  Negative charged surface: 246.05  Volume: 391.375
  Hydrophobic surface: 562.978  Hydrophilic surface: 97.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01180103
COMGENEX-ZINC06677624