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PUBCHEM-ZINC00757123

 MMsINC code: MMs02737802
Type: Neutral
Formula: C14H18N2O
SMILES:   o1c(ccc1C)CN(CCc1ncccc1)C
InChI:   InChI=1/C14H18N2O/c1-12-6-7-14(17-12)11-16(2)10-8-13-5-3-4-9-15-13/h3-7,9H,8,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.04544  SlogP: 2.92389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505566  Sterimol/B1: 2.21136  Sterimol/B2: 2.8092  Sterimol/B3: 4.42588
  Sterimol/B4: 5.08257  Sterimol/L: 16.2684 
 
 Surface and Volume Properties
  Accessible surface: 498.551  Positive charged surface: 347.954  Negative charged surface: 150.597  Volume: 244.125
  Hydrophobic surface: 470.742  Hydrophilic surface: 27.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02737803
PUBCHEM-ZINC00757123