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ASINEX-ZINC04494507

 MMsINC code: MMs00343069
Type: Neutral
Formula: C24H19N3O3
SMILES:   o1c(ccc1\C=C(/C#N)\c1[nH]c2cc(ccc2n1)C)-c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C24H19N3O3/c1-3-29-24(28)17-7-5-16(6-8-17)22-11-9-19(30-22)13-18(14-25)23-26-20-10-4-15(2)12-21(20)27-23/h4-13H,3H2,1-2H3,(H,26,27)/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.434 g/mol  logS: -7.60025  SlogP: 5.3722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0023827  Sterimol/B1: 2.37525  Sterimol/B2: 2.51549  Sterimol/B3: 3.78287
  Sterimol/B4: 6.12761  Sterimol/L: 24.3741 
 
 Surface and Volume Properties
  Accessible surface: 711.57  Positive charged surface: 416.331  Negative charged surface: 295.239  Volume: 383.5
  Hydrophobic surface: 564.06  Hydrophilic surface: 147.51
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.