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CHEMDIV-ZINC00215748

 MMsINC code: MMs00841768
Type: Neutral
Formula: C14H19N2+
SMILES:   [NH2+](Cc1c2c([nH]c1)cccc2)C1CCCC1
InChI:   InChI=1/C14H18N2/c1-2-6-12(5-1)15-9-11-10-16-14-8-4-3-7-13(11)14/h3-4,7-8,10,12,15-16H,1-2,5-6,9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.32 g/mol  logS: -2.34681  SlogP: 2.4403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705828  Sterimol/B1: 2.57333  Sterimol/B2: 3.32456  Sterimol/B3: 3.32881
  Sterimol/B4: 6.85836  Sterimol/L: 13.746 
 
 Surface and Volume Properties
  Accessible surface: 465.692  Positive charged surface: 323.555  Negative charged surface: 136.714  Volume: 234.875
  Hydrophobic surface: 395.162  Hydrophilic surface: 70.53
 
 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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Ions/Tautomers related molecules


MMs00841769
CHEMDIV-ZINC00215748