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CHEMBRIDGE-ZINC02879172

 MMsINC code: MMs00732863
Type: Neutral
Formula: C26H19N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1cc(NC(=O)Cc2c3c(ccc2)cccc3)ccc1
InChI:   InChI=1/C26H19N3O2/c30-24(17-20-12-6-11-18-8-4-5-15-23(18)20)27-22-14-7-13-21(16-22)26-29-28-25(31-26)19-9-2-1-3-10-19/h1-16H,17H2,(H,27,30)

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Potential Energy
Epot(MMFF94)=123.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.457 g/mol  logS: -9.94691  SlogP: 5.73797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715378  Sterimol/B1: 3.67342  Sterimol/B2: 4.48409  Sterimol/B3: 4.96636
  Sterimol/B4: 8.30879  Sterimol/L: 19.0795 
 
 Surface and Volume Properties
  Accessible surface: 702.679  Positive charged surface: 376.744  Negative charged surface: 317.73  Volume: 392.25
  Hydrophobic surface: 607.236  Hydrophilic surface: 95.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.