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ASINEX-ZINC04141391

 MMsINC code: MMs00310258
Type: Neutral
Formula: C15H20N+
SMILES:   [NH2+]1C(Cc2c(cccc2)C1CC=C)CC=C
InChI:   InChI=1/C15H19N/c1-3-7-13-11-12-9-5-6-10-14(12)15(16-13)8-4-2/h3-6,9-10,13,15-16H,1-2,7-8,11H2/p+1/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.332 g/mol  logS: -2.66806  SlogP: 2.46347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103349  Sterimol/B1: 2.48417  Sterimol/B2: 3.14261  Sterimol/B3: 3.89491
  Sterimol/B4: 6.02806  Sterimol/L: 13.2532 
 
 Surface and Volume Properties
  Accessible surface: 455.281  Positive charged surface: 299.229  Negative charged surface: 156.051  Volume: 246
  Hydrophobic surface: 370.997  Hydrophilic surface: 84.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs00310259
ASINEX-ZINC04141391