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ASINEX-ZINC04141393

 MMsINC code: MMs00310260
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)=49.1324 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: 0.0841885  Sterimol/B1: 3.06822  Sterimol/B2: 3.27277  Sterimol/B3: 3.59712
  Sterimol/B4: 7.08786  Sterimol/L: 13.2533 
 
 Surface and Volume Properties
  Accessible surface: 468.669  Positive charged surface: 304.506  Negative charged surface: 164.163  Volume: 247.5
  Hydrophobic surface: 377.995  Hydrophilic surface: 90.674
 
 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


MMs00310261
ASINEX-ZINC04141393