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PUBCHEM-ZINC02016830

 MMsINC code: MMs02852722
Type: Ionized
Formula: C14H19N2+
SMILES:   [NH2+]1C(CCC1CC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H18N2/c1-2-10-7-8-14(16-10)12-9-15-13-6-4-3-5-11(12)13/h3-6,9-10,14-16H,2,7-8H2,1H3/p+1/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.32 g/mol  logS: -2.47225  SlogP: 2.4403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134028  Sterimol/B1: 2.19152  Sterimol/B2: 3.45126  Sterimol/B3: 4.65284
  Sterimol/B4: 5.42975  Sterimol/L: 14.0681 
 
 Surface and Volume Properties
  Accessible surface: 457.525  Positive charged surface: 317.961  Negative charged surface: 135.03  Volume: 234.375
  Hydrophobic surface: 376.435  Hydrophilic surface: 81.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02852721
PUBCHEM-ZINC02016830