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OTAVA-ZINC06143171

 MMsINC code: MMs02605584
Type: Neutral
Formula: C27H21N3O4
SMILES:   O1C(=N\C(=C\c2cn(nc2-c2ccccc2)-c2ccccc2)\C1=O)c1cc(OC)c(OC)c
c1
InChI:   InChI=1/C27H21N3O4/c1-32-23-14-13-19(16-24(23)33-2)26-28-22(27(31)34-26)15-20-17-30(21-11-7-4-8-12-21)29-25(20)18-9-5-3-6-10-18/h3-17H,1-2H3/b22-15-

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Potential Energy
Epot(MMFF94)=150.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.482 g/mol  logS: -7.70686  SlogP: 4.901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00955999  Sterimol/B1: 2.76906  Sterimol/B2: 2.77196  Sterimol/B3: 5.95707
  Sterimol/B4: 8.54209  Sterimol/L: 18.6866 
 
 Surface and Volume Properties
  Accessible surface: 752.027  Positive charged surface: 436.293  Negative charged surface: 315.734  Volume: 426.125
  Hydrophobic surface: 625.337  Hydrophilic surface: 126.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.