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ASINEX-ZINC04363290

 MMsINC code: MMs00327286
Type: Neutral
Formula: C14H20N+
SMILES:   [NH2+]1C(Cc2c(cccc2)C1CC=C)(C)C
InChI:   InChI=1/C14H19N/c1-4-7-13-12-9-6-5-8-11(12)10-14(2,3)15-13/h4-6,8-9,13,15H,1,7,10H2,2-3H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.321 g/mol  logS: -2.63088  SlogP: 2.29737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177834  Sterimol/B1: 2.28951  Sterimol/B2: 2.67427  Sterimol/B3: 4.12098
  Sterimol/B4: 8.34054  Sterimol/L: 12.5143 
 
 Surface and Volume Properties
  Accessible surface: 443.412  Positive charged surface: 292.361  Negative charged surface: 151.051  Volume: 232.875
  Hydrophobic surface: 356.65  Hydrophilic surface: 86.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00327287
ASINEX-ZINC04363290