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ASINEX-ZINC04141391

 MMsINC code: MMs00310259
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)=62.0746 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: 0.104149  Sterimol/B1: 2.46629  Sterimol/B2: 2.97734  Sterimol/B3: 3.85327
  Sterimol/B4: 5.83621  Sterimol/L: 13.1053 
 
 Surface and Volume Properties
  Accessible surface: 444.267  Positive charged surface: 281.836  Negative charged surface: 162.431  Volume: 239.875
  Hydrophobic surface: 351.305  Hydrophilic surface: 92.962
 
 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:


MMs00310258
ASINEX-ZINC04141391