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PUBCHEM-ZINC02037325

 MMsINC code: MMs02861858
Type: Ionized
Formula: C14H19N2+
SMILES:   [NH2+]1CCCCC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H18N2/c1-2-7-14-13(6-1)11(10-16-14)9-12-5-3-4-8-15-12/h1-2,6-7,10,12,15-16H,3-5,8-9H2/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.32 g/mol  logS: -2.20651  SlogP: 1.82627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135318  Sterimol/B1: 2.46664  Sterimol/B2: 2.72491  Sterimol/B3: 4.43298
  Sterimol/B4: 6.46202  Sterimol/L: 13.1288 
 
 Surface and Volume Properties
  Accessible surface: 446.327  Positive charged surface: 330.186  Negative charged surface: 112.99  Volume: 233
  Hydrophobic surface: 380.615  Hydrophilic surface: 65.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02861857
PUBCHEM-ZINC02037325