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ASINEX-ZINC00263400

 MMsINC code: MMs00102372
Type: Neutral
Formula: C14H21N2+
SMILES:   [NH2+](Cc1c2c([nH]c1)cccc2)C(CC)CC
InChI:   InChI=1/C14H20N2/c1-3-12(4-2)15-9-11-10-16-14-8-6-5-7-13(11)14/h5-8,10,12,15-16H,3-4,9H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.336 g/mol  logS: -2.44885  SlogP: 2.6863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580509  Sterimol/B1: 2.46616  Sterimol/B2: 2.54316  Sterimol/B3: 3.30079
  Sterimol/B4: 7.44422  Sterimol/L: 13.2565 
 
 Surface and Volume Properties
  Accessible surface: 463.397  Positive charged surface: 308.594  Negative charged surface: 150.532  Volume: 246.875
  Hydrophobic surface: 357.774  Hydrophilic surface: 105.623
 
 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


MMs00102373
ASINEX-ZINC00263400