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IBS-ZINC05164328

 MMsINC code: MMs01926715
Type: Neutral
Formula: C26H19N3O2
SMILES:   o1cccc1CN1C=NC=2Oc3c(ccc4c3cccc4)C(C=2C1=N)c1ccccc1
InChI:   InChI=1/C26H19N3O2/c27-25-23-22(18-8-2-1-3-9-18)21-13-12-17-7-4-5-11-20(17)24(21)31-26(23)28-16-29(25)15-19-10-6-14-30-19/h1-14,16,22,27H,15H2/b27-25+/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=85.4118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.457 g/mol  logS: -8.41061  SlogP: 5.95647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11656  Sterimol/B1: 2.55225  Sterimol/B2: 3.10316  Sterimol/B3: 5.39434
  Sterimol/B4: 8.9474  Sterimol/L: 17.1324 
 
 Surface and Volume Properties
  Accessible surface: 657.35  Positive charged surface: 356.422  Negative charged surface: 289.52  Volume: 386
  Hydrophobic surface: 569.961  Hydrophilic surface: 87.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.