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CHEMBRIDGE-ZINC01208662

 MMsINC code: MMs00688095
Type: Neutral
Formula: C25H22N4O2
SMILES:   O(C(C(=O)N\N=C\c1cn(nc1-c1ccccc1)-c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C25H22N4O2/c1-31-24(20-13-7-3-8-14-20)25(30)27-26-17-21-18-29(22-15-9-4-10-16-22)28-23(21)19-11-5-2-6-12-19/h2-18,24H,1H3,(H,27,30)/b26-17+/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -6.22988  SlogP: 4.4726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636898  Sterimol/B1: 2.50709  Sterimol/B2: 5.95105  Sterimol/B3: 6.52293
  Sterimol/B4: 6.73861  Sterimol/L: 18.8949 
 
 Surface and Volume Properties
  Accessible surface: 713.983  Positive charged surface: 428.897  Negative charged surface: 285.086  Volume: 407
  Hydrophobic surface: 631.409  Hydrophilic surface: 82.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.