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KEYORGANICS-ZINC04025047

 MMsINC code: MMs02117192
Type: Neutral
Formula: C24H18ClN3O
SMILES:   Clc1ccc(cc1)-c1nc2n(C=CC=C2C)c1\C=C(/C#N)\c1cc(OC)ccc1
InChI:   InChI=1/C24H18ClN3O/c1-16-5-4-12-28-22(14-19(15-26)18-6-3-7-21(13-18)29-2)23(27-24(16)28)17-8-10-20(25)11-9-17/h3-14H,1-2H3/b19-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.881 g/mol  logS: -6.59968  SlogP: 6.16388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362792  Sterimol/B1: 3.03736  Sterimol/B2: 4.29649  Sterimol/B3: 5.71738
  Sterimol/B4: 7.57664  Sterimol/L: 17.6367 
 
 Surface and Volume Properties
  Accessible surface: 654.07  Positive charged surface: 355.614  Negative charged surface: 298.456  Volume: 379
  Hydrophobic surface: 595.942  Hydrophilic surface: 58.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.