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ASINEX-ZINC00799676

 MMsINC code: MMs00169476
Type: Neutral
Formula: C26H23N5O2
SMILES:   O=C(N\C(=C/c1cn(nc1-c1ccccc1)-c1ccccc1)\C(=O)NN)c1ccc(cc1)C
InChI:   InChI=1/C26H23N5O2/c1-18-12-14-20(15-13-18)25(32)28-23(26(33)29-27)16-21-17-31(22-10-6-3-7-11-22)30-24(21)19-8-4-2-5-9-19/h2-17H,27H2,1H3,(H,28,32)(H,29,33)/b23-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.503 g/mol  logS: -7.15178  SlogP: 3.60852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03507  Sterimol/B1: 2.56795  Sterimol/B2: 4.41185  Sterimol/B3: 6.06119
  Sterimol/B4: 8.4581  Sterimol/L: 20.0197 
 
 Surface and Volume Properties
  Accessible surface: 737.784  Positive charged surface: 409.637  Negative charged surface: 328.147  Volume: 421.75
  Hydrophobic surface: 588.922  Hydrophilic surface: 148.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.