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PUBCHEM-ZINC03635224

 MMsINC code: MMs03029361
Type: Neutral
Formula: C14H18N2O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)CNCC3(C)C
InChI:   InChI=1/C14H18N2O/c1-14(2)8-15-7-12-13(14)10-6-9(17-3)4-5-11(10)16-12/h4-6,15-16H,7-8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.20599  SlogP: 2.8237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831514  Sterimol/B1: 2.3224  Sterimol/B2: 2.47951  Sterimol/B3: 4.58278
  Sterimol/B4: 6.63164  Sterimol/L: 12.9159 
 
 Surface and Volume Properties
  Accessible surface: 439.155  Positive charged surface: 323.988  Negative charged surface: 110.513  Volume: 236.375
  Hydrophobic surface: 334.866  Hydrophilic surface: 104.289
 
 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


MMs03029362
PUBCHEM-ZINC03635224