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PUBCHEM-ZINC02002730

 MMsINC code: MMs02844527
Type: Neutral
Formula: C14H18N2O
SMILES:   O(C)c1cc2c([nH]cc2CCNC2CC2)cc1
InChI:   InChI=1/C14H18N2O/c1-17-12-4-5-14-13(8-12)10(9-16-14)6-7-15-11-2-3-11/h4-5,8-9,11,15-16H,2-3,6-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.07951  SlogP: 2.47097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462834  Sterimol/B1: 2.5384  Sterimol/B2: 3.02215  Sterimol/B3: 3.28257
  Sterimol/B4: 7.65799  Sterimol/L: 14.4782 
 
 Surface and Volume Properties
  Accessible surface: 501.151  Positive charged surface: 356.244  Negative charged surface: 139.348  Volume: 243.875
  Hydrophobic surface: 381.645  Hydrophilic surface: 119.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02844528
PUBCHEM-ZINC02002730