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CHEMDIV-ZINC00190430

 MMsINC code: MMs00837293
Type: Neutral
Formula: C13H17N2+
SMILES:   [NH3+]C1CCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C13H16N2/c1-8-5-6-12-10(7-8)9-3-2-4-11(14)13(9)15-12/h5-7,11,15H,2-4,14H2,1H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.293 g/mol  logS: -2.52956  SlogP: 2.19109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468608  Sterimol/B1: 2.64608  Sterimol/B2: 3.26711  Sterimol/B3: 3.54782
  Sterimol/B4: 5.35972  Sterimol/L: 12.7148 
 
 Surface and Volume Properties
  Accessible surface: 428.968  Positive charged surface: 318.235  Negative charged surface: 105.152  Volume: 215.25
  Hydrophobic surface: 344.303  Hydrophilic surface: 84.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00837294
CHEMDIV-ZINC00190430