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ASINEX-ZINC00887885

 MMsINC code: MMs00208697
Type: Neutral
Formula: C28H18N4O2
SMILES:   O=C/1Nc2c(cccc2)\C\1=N\c1ccc(cc1)-c1ccc(\N=C\2/c3c(NC/2=O)cc
cc3)cc1
InChI:   InChI=1/C28H18N4O2/c33-27-25(21-5-1-3-7-23(21)31-27)29-19-13-9-17(10-14-19)18-11-15-20(16-12-18)30-26-22-6-2-4-8-24(22)32-28(26)34/h1-16H,(H,29,31,33)(H,30,32,34)

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Potential Energy
Epot(MMFF94)=188.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.478 g/mol  logS: -8.9602  SlogP: 5.4994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287953  Sterimol/B1: 2.76709  Sterimol/B2: 3.24728  Sterimol/B3: 3.83273
  Sterimol/B4: 5.08871  Sterimol/L: 24.4697 
 
 Surface and Volume Properties
  Accessible surface: 728.141  Positive charged surface: 396.634  Negative charged surface: 319.736  Volume: 412.875
  Hydrophobic surface: 578.695  Hydrophilic surface: 149.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.