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COMGENEX-ZINC06770313

 MMsINC code: MMs01203470
Type: Neutral
Formula: C15H18N2O2
SMILES:   OC(=O)c1c(n(nc1CC)-c1ccccc1C)CC
InChI:   InChI=1/C15H18N2O2/c1-4-11-14(15(18)19)12(5-2)17(16-11)13-9-7-6-8-10(13)3/h6-9H,4-5H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -2.69898  SlogP: 3.00366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164945  Sterimol/B1: 2.38122  Sterimol/B2: 3.37556  Sterimol/B3: 3.67278
  Sterimol/B4: 7.05527  Sterimol/L: 12.9882 
 
 Surface and Volume Properties
  Accessible surface: 485.82  Positive charged surface: 301.338  Negative charged surface: 184.483  Volume: 262.875
  Hydrophobic surface: 353.712  Hydrophilic surface: 132.108
 
 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


MMs01203471
COMGENEX-ZINC06770313