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CHEMBRIDGE-ZINC00456663

 MMsINC code: MMs00621150
Type: Neutral
Formula: C14H18N2O
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)C(C)C
InChI:   InChI=1/C14H18N2O/c1-10(2)14(17)15-8-7-11-9-16-13-6-4-3-5-12(11)13/h3-6,9-10,16H,7-8H2,1-2H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.29328  SlogP: 2.48257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626484  Sterimol/B1: 2.32629  Sterimol/B2: 3.75547  Sterimol/B3: 4.40875
  Sterimol/B4: 5.67014  Sterimol/L: 15.2121 
 
 Surface and Volume Properties
  Accessible surface: 485.586  Positive charged surface: 315.567  Negative charged surface: 165.036  Volume: 242.25
  Hydrophobic surface: 361.322  Hydrophilic surface: 124.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.