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PUBCHEM-ZINC01999167

 MMsINC code: MMs02841651
Type: Ionized
Formula: C14H21N2+
SMILES:   [NH2+](CCc1c2c([nH]c1)cccc2)CC(C)C
InChI:   InChI=1/C14H20N2/c1-11(2)9-15-8-7-12-10-16-14-6-4-3-5-13(12)14/h3-6,10-11,15-16H,7-9H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.336 g/mol  logS: -2.18311  SlogP: 1.92977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592772  Sterimol/B1: 2.36275  Sterimol/B2: 3.67907  Sterimol/B3: 4.19574
  Sterimol/B4: 5.73967  Sterimol/L: 15.4214 
 
 Surface and Volume Properties
  Accessible surface: 490.017  Positive charged surface: 348.412  Negative charged surface: 137.017  Volume: 244.5
  Hydrophobic surface: 383.16  Hydrophilic surface: 106.857
 
 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:


MMs02841650
PUBCHEM-ZINC01999167