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ASINEX-ZINC00808584

 MMsINC code: MMs00174209
Type: Neutral
Formula: C26H17N5O4
SMILES:   O=C1N(C(=O)c2c1cc(cc2)C(=O)Nc1ncccc1)c1ccc(cc1)C(=O)Nc1ncccc
1
InChI:   InChI=1/C26H17N5O4/c32-23(29-21-5-1-3-13-27-21)16-7-10-18(11-8-16)31-25(34)19-12-9-17(15-20(19)26(31)35)24(33)30-22-6-2-4-14-28-22/h1-15H,(H,27,29,32)(H,28,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.453 g/mol  logS: -5.80481  SlogP: 3.7818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00032725  Sterimol/B1: 2.15626  Sterimol/B2: 2.3686  Sterimol/B3: 2.98141
  Sterimol/B4: 6.78319  Sterimol/L: 26.0309 
 
 Surface and Volume Properties
  Accessible surface: 737.6  Positive charged surface: 419.978  Negative charged surface: 317.622  Volume: 412.125
  Hydrophobic surface: 561.052  Hydrophilic surface: 176.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.