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PUBCHEM-ZINC00757123

 MMsINC code: MMs02737803
Type: Ionized
Formula: C14H19N2O+
SMILES:   o1c(ccc1C)C[NH+](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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.319 g/mol  logS: -2.02105  SlogP: 1.50679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757021  Sterimol/B1: 2.03494  Sterimol/B2: 2.54139  Sterimol/B3: 4.53299
  Sterimol/B4: 6.19772  Sterimol/L: 15.9045 
 
 Surface and Volume Properties
  Accessible surface: 505.894  Positive charged surface: 367.323  Negative charged surface: 138.571  Volume: 250.125
  Hydrophobic surface: 466.507  Hydrophilic surface: 39.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02737802
PUBCHEM-ZINC00757123