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COMGENEX-ZINC06874186

 MMsINC code: MMs01220809
Type: Ionized
Formula: C15H17N2O2-
SMILES:   O=C([O-])c1c(n(nc1CC)-c1ccc(cc1)C)CC
InChI:   InChI=1/C15H18N2O2/c1-4-12-14(15(18)19)13(5-2)17(16-12)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3,(H,18,19)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.313 g/mol  logS: -3.27288  SlogP: 1.66896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751365  Sterimol/B1: 2.21799  Sterimol/B2: 2.88161  Sterimol/B3: 3.99322
  Sterimol/B4: 7.40417  Sterimol/L: 13.8925 
 
 Surface and Volume Properties
  Accessible surface: 497.446  Positive charged surface: 306.062  Negative charged surface: 191.384  Volume: 260.75
  Hydrophobic surface: 372.718  Hydrophilic surface: 124.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01220808
COMGENEX-ZINC06874186