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PUBCHEM-ZINC02019382

 MMsINC code: MMs02855010
Type: Neutral
Formula: C14H20N2O
SMILES:   Oc1cc2c([nH]cc2CCN(CC)CC)cc1
InChI:   InChI=1/C14H20N2O/c1-3-16(4-2)8-7-11-10-15-14-6-5-12(17)9-13(11)14/h5-6,9-10,15,17H,3-4,7-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -1.90017  SlogP: 2.75777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804526  Sterimol/B1: 2.23688  Sterimol/B2: 2.56965  Sterimol/B3: 4.2785
  Sterimol/B4: 7.22154  Sterimol/L: 13.8486 
 
 Surface and Volume Properties
  Accessible surface: 483.178  Positive charged surface: 336.145  Negative charged surface: 143.037  Volume: 248.375
  Hydrophobic surface: 341.944  Hydrophilic surface: 141.234
 
 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


MMs02855011
PUBCHEM-ZINC02019382