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PUBCHEM-ZINC01016738

 MMsINC code: MMs02757466
Type: Neutral
Formula: C25H20N4O2
SMILES:   O(CC)c1ccc(-n2nc3c(C(=NNC3=O)c3ccccc3)c2-c2ccccc2)cc1
InChI:   InChI=1/C25H20N4O2/c1-2-31-20-15-13-19(14-16-20)29-24(18-11-7-4-8-12-18)21-22(17-9-5-3-6-10-17)26-27-25(30)23(21)28-29/h3-16H,2H2,1H3,(H,27,30)

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Potential Energy
Epot(MMFF94)=174.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.461 g/mol  logS: -7.03895  SlogP: 4.4338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545906  Sterimol/B1: 2.78745  Sterimol/B2: 3.91326  Sterimol/B3: 4.92079
  Sterimol/B4: 7.9577  Sterimol/L: 17.1017 
 
 Surface and Volume Properties
  Accessible surface: 640.225  Positive charged surface: 387.876  Negative charged surface: 252.349  Volume: 388.875
  Hydrophobic surface: 480.147  Hydrophilic surface: 160.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.