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ASINEX-ZINC00808590

 MMsINC code: MMs00174213
Type: Neutral
Formula: C26H22N4O2
SMILES:   O=C(Nc1ccc(cc1)-c1nc(nc(c1)-c1ccc(NC(=O)C)cc1)-c1ccccc1)C
InChI:   InChI=1/C26H22N4O2/c1-17(31)27-22-12-8-19(9-13-22)24-16-25(20-10-14-23(15-11-20)28-18(2)32)30-26(29-24)21-6-4-3-5-7-21/h3-16H,1-2H3,(H,27,31)(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.488 g/mol  logS: -8.18266  SlogP: 5.3944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00655035  Sterimol/B1: 2.27446  Sterimol/B2: 2.61048  Sterimol/B3: 3.00291
  Sterimol/B4: 12.678  Sterimol/L: 20.7506 
 
 Surface and Volume Properties
  Accessible surface: 731.377  Positive charged surface: 390.739  Negative charged surface: 324.736  Volume: 412
  Hydrophobic surface: 598.993  Hydrophilic surface: 132.384
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.