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PUBCHEM-ZINC06119001

 MMsINC code: MMs03547992
Type: Neutral
Formula: C13H20N2O
SMILES:   OC(CNc1ncccc1)C1CCCCC1
InChI:   InChI=1/C13H20N2O/c16-12(11-6-2-1-3-7-11)10-15-13-8-4-5-9-14-13/h4-5,8-9,11-12,16H,1-3,6-7,10H2,(H,14,15)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -2.20629  SlogP: 2.4347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541068  Sterimol/B1: 2.52452  Sterimol/B2: 2.83322  Sterimol/B3: 3.57415
  Sterimol/B4: 4.88262  Sterimol/L: 14.9165 
 
 Surface and Volume Properties
  Accessible surface: 459.542  Positive charged surface: 339.854  Negative charged surface: 119.688  Volume: 233.875
  Hydrophobic surface: 383.978  Hydrophilic surface: 75.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.