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ASINEX-ZINC04942795

 MMsINC code: MMs00407088
Type: Tautomer
Formula: C18H20N2
SMILES:   n1(c2c(cc(cc2)CNCC=C)c2c1cccc2)CC
InChI:   InChI=1/C18H20N2/c1-3-11-19-13-14-9-10-18-16(12-14)15-7-5-6-8-17(15)20(18)4-2/h3,5-10,12,19H,1,4,11,13H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.372 g/mol  logS: -3.97941  SlogP: 4.6228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694434  Sterimol/B1: 2.33739  Sterimol/B2: 2.55565  Sterimol/B3: 4.71237
  Sterimol/B4: 8.26569  Sterimol/L: 15.4171 
 
 Surface and Volume Properties
  Accessible surface: 545.867  Positive charged surface: 331.769  Negative charged surface: 202.446  Volume: 290.375
  Hydrophobic surface: 440.003  Hydrophilic surface: 105.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00407087
ASINEX-ZINC04942795