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PUBCHEM-ZINC01999154

 MMsINC code: MMs02841631
Type: Ionized
Formula: C13H19N2+
SMILES:   [NH2+](CCc1c2c([nH]c1)cccc2)CCC
InChI:   InChI=1/C13H18N2/c1-2-8-14-9-7-11-10-15-13-6-4-3-5-12(11)13/h3-6,10,14-15H,2,7-9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -1.98134  SlogP: 1.68377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049853  Sterimol/B1: 2.27963  Sterimol/B2: 3.96154  Sterimol/B3: 4.11269
  Sterimol/B4: 5.25078  Sterimol/L: 15.3744 
 
 Surface and Volume Properties
  Accessible surface: 473.657  Positive charged surface: 340.18  Negative charged surface: 128.916  Volume: 230.125
  Hydrophobic surface: 373.235  Hydrophilic surface: 100.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02841630
PUBCHEM-ZINC01999154