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PUBCHEM-ZINC01999168

 MMsINC code: MMs02841653
Type: Ionized
Formula: C14H21N2+
SMILES:   [NH2+](CCc1c2c([nH]c1)cccc2)CCCC
InChI:   InChI=1/C14H20N2/c1-2-3-9-15-10-8-12-11-16-14-7-5-4-6-13(12)14/h4-7,11,15-16H,2-3,8-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.336 g/mol  logS: -2.49656  SlogP: 2.07387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398467  Sterimol/B1: 2.98075  Sterimol/B2: 3.30763  Sterimol/B3: 4.30616
  Sterimol/B4: 5.11436  Sterimol/L: 16.5489 
 
 Surface and Volume Properties
  Accessible surface: 500.015  Positive charged surface: 363.243  Negative charged surface: 132.342  Volume: 246
  Hydrophobic surface: 399.116  Hydrophilic surface: 100.899
 
 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:


MMs02841652
PUBCHEM-ZINC01999168