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ASINEX-ZINC00215180

 MMsINC code: MMs00093516
Type: Neutral
Formula: C13H17N2+
SMILES:   [NH+]1(CCc2c([nH]c3c2cc(cc3)C)C1)C
InChI:   InChI=1/C13H16N2/c1-9-3-4-12-11(7-9)10-5-6-15(2)8-13(10)14-12/h3-4,7,14H,5-6,8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.293 g/mol  logS: -2.33255  SlogP: 1.31349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317  Sterimol/B1: 2.57396  Sterimol/B2: 2.63976  Sterimol/B3: 3.0091
  Sterimol/B4: 5.66458  Sterimol/L: 13.6307 
 
 Surface and Volume Properties
  Accessible surface: 428.726  Positive charged surface: 331.884  Negative charged surface: 91.6731  Volume: 217.625
  Hydrophobic surface: 353.286  Hydrophilic surface: 75.44
 
 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


MMs00093517
ASINEX-ZINC00215180