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OTAVA-ZINC03945098

 MMsINC code: MMs02582162
Type: Neutral
Formula: C25H19Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1COc1ccc(cc1OC)\C=C(\C#N)/c1nc2c(n1C)cccc2
InChI:   InChI=1/C25H19Cl2N3O2/c1-30-22-6-4-3-5-21(22)29-25(30)18(14-28)11-16-7-10-23(24(12-16)31-2)32-15-17-8-9-19(26)13-20(17)27/h3-13H,15H2,1-2H3/b18-11+

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Potential Energy
Epot(MMFF94)=128.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.352 g/mol  logS: -7.50189  SlogP: 7.15748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176847  Sterimol/B1: 2.21822  Sterimol/B2: 3.20944  Sterimol/B3: 4.21398
  Sterimol/B4: 8.6255  Sterimol/L: 23.3943 
 
 Surface and Volume Properties
  Accessible surface: 743.018  Positive charged surface: 389.912  Negative charged surface: 353.106  Volume: 420.875
  Hydrophobic surface: 671.383  Hydrophilic surface: 71.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.