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COMGENEX-ZINC06771024

 MMsINC code: MMs01203990
Type: Neutral
Formula: C15H18N2O2
SMILES:   OC(=O)c1c(n(nc1CCC)-c1ccccc1C)C
InChI:   InChI=1/C15H18N2O2/c1-4-7-12-14(15(18)19)11(3)17(16-12)13-9-6-5-8-10(13)2/h5-6,8-9H,4,7H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -3.01243  SlogP: 3.13981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11886  Sterimol/B1: 2.6785  Sterimol/B2: 2.82705  Sterimol/B3: 4.64579
  Sterimol/B4: 6.53296  Sterimol/L: 14.1976 
 
 Surface and Volume Properties
  Accessible surface: 508.601  Positive charged surface: 310.679  Negative charged surface: 197.922  Volume: 260.25
  Hydrophobic surface: 394.048  Hydrophilic surface: 114.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01203991
COMGENEX-ZINC06771024