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PUBCHEM-ZINC05400175

 MMsINC code: MMs03257972
Type: Neutral
Formula: C14H14N2O2
SMILES:   O=C1CN(CC(=O)C1c1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C14H14N2O2/c1-16-7-12(17)14(13(18)8-16)10-6-15-11-5-3-2-4-9(10)11/h2-6,14-15H,7-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -2.2938  SlogP: 1.3351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950427  Sterimol/B1: 3.63394  Sterimol/B2: 3.82278  Sterimol/B3: 3.98788
  Sterimol/B4: 4.35223  Sterimol/L: 13.7563 
 
 Surface and Volume Properties
  Accessible surface: 443.697  Positive charged surface: 266.764  Negative charged surface: 170.955  Volume: 231.125
  Hydrophobic surface: 313.702  Hydrophilic surface: 129.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03257973
PUBCHEM-ZINC05400175