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COMGENEX-ZINC06696339

 MMsINC code: MMs01188094
Type: Neutral
Formula: C17H21N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC(C)C)CNC(=O)C1CC1
InChI:   InChI=1/C17H21N3O3/c1-10(2)9-20-14-6-5-12(17(22)23)7-13(14)19-15(20)8-18-16(21)11-3-4-11/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,18,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -2.68555  SlogP: 2.9495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854195  Sterimol/B1: 2.18318  Sterimol/B2: 3.65632  Sterimol/B3: 3.67299
  Sterimol/B4: 8.60507  Sterimol/L: 16.9112 
 
 Surface and Volume Properties
  Accessible surface: 573.139  Positive charged surface: 361.524  Negative charged surface: 211.615  Volume: 307.75
  Hydrophobic surface: 330.273  Hydrophilic surface: 242.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01188095
COMGENEX-ZINC06696339