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ASINEX-ZINC05017891

 MMsINC code: MMs00436934
Type: Neutral
Formula: C24H23N3O3
SMILES:   O(CC=C)c1ccc(cc1OC)\C=C(/C(=O)NCCc1c2c([nH]c1)cccc2)\C#N
InChI:   InChI=1/C24H23N3O3/c1-3-12-30-22-9-8-17(14-23(22)29-2)13-19(15-25)24(28)26-11-10-18-16-27-21-7-5-4-6-20(18)21/h3-9,13-14,16,27H,1,10-12H2,2H3,(H,26,28)/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -5.14005  SlogP: 4.00715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089772  Sterimol/B1: 2.37821  Sterimol/B2: 5.64752  Sterimol/B3: 5.94726
  Sterimol/B4: 9.29897  Sterimol/L: 16.8185 
 
 Surface and Volume Properties
  Accessible surface: 740.002  Positive charged surface: 466.754  Negative charged surface: 268.558  Volume: 397.25
  Hydrophobic surface: 520.2  Hydrophilic surface: 219.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.