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PUBCHEM-ZINC06094145

 MMsINC code: MMs03540313
Type: Neutral
Formula: C15H20N2O
SMILES:   Oc1cc2c([nH]cc2CCC2CCNCC2)cc1
InChI:   InChI=1/C15H20N2O/c18-13-3-4-15-14(9-13)12(10-17-15)2-1-11-5-7-16-8-6-11/h3-4,9-11,16-18H,1-2,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -2.25873  SlogP: 2.80567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078992  Sterimol/B1: 3.06496  Sterimol/B2: 3.52972  Sterimol/B3: 3.81773
  Sterimol/B4: 6.08696  Sterimol/L: 13.879 
 
 Surface and Volume Properties
  Accessible surface: 485.286  Positive charged surface: 354.166  Negative charged surface: 126.398  Volume: 252.75
  Hydrophobic surface: 358.271  Hydrophilic surface: 127.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03540314
PUBCHEM-ZINC06094145