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ASINEX-ZINC04141393

 MMsINC code: MMs00310261
Type: Tautomer
Formula: C15H19N
SMILES:   N1C(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/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.324 g/mol  logS: -2.69245  SlogP: 3.48967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755545  Sterimol/B1: 2.93782  Sterimol/B2: 3.29962  Sterimol/B3: 3.87418
  Sterimol/B4: 7.03957  Sterimol/L: 13.0419 
 
 Surface and Volume Properties
  Accessible surface: 462.66  Positive charged surface: 287.037  Negative charged surface: 175.623  Volume: 240.625
  Hydrophobic surface: 362.49  Hydrophilic surface: 100.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00310260
ASINEX-ZINC04141393