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ASINEX-ZINC00175204

 MMsINC code: MMs00084544
Type: Neutral
Formula: C13H17N2+
SMILES:   [NH+]1(CCc2[nH]c3c(cc(cc3)C)c2C1)C
InChI:   InChI=1/C13H16N2/c1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)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)=34.884 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: 0.0351088  Sterimol/B1: 2.52003  Sterimol/B2: 2.67055  Sterimol/B3: 2.91059
  Sterimol/B4: 6.08834  Sterimol/L: 13.0405 
 
 Surface and Volume Properties
  Accessible surface: 430.73  Positive charged surface: 330.186  Negative charged surface: 94.8462  Volume: 216.625
  Hydrophobic surface: 358.933  Hydrophilic surface: 71.797
 
 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


MMs00084545
ASINEX-ZINC00175204