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PUBCHEM-ZINC06529332

 MMsINC code: MMs03784950
Type: Neutral
Formula: C25H20N4O2
SMILES:   Oc1ccc(N=Nc2c3c(ccc2)cccc3)cc1\C=N\NC(=O)Cc1ccccc1
InChI:   InChI=1/C25H20N4O2/c30-24-14-13-21(27-28-23-12-6-10-19-9-4-5-11-22(19)23)16-20(24)17-26-29-25(31)15-18-7-2-1-3-8-18/h1-14,16-17,30H,15H2,(H,29,31)/b26-17+,28-27+

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Potential Energy
Epot(MMFF94)=138.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.461 g/mol  logS: -7.00835  SlogP: 5.65357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121011  Sterimol/B1: 3.61602  Sterimol/B2: 3.64011  Sterimol/B3: 3.72509
  Sterimol/B4: 6.29867  Sterimol/L: 23.7969 
 
 Surface and Volume Properties
  Accessible surface: 729.03  Positive charged surface: 415.363  Negative charged surface: 303.416  Volume: 399.625
  Hydrophobic surface: 623.193  Hydrophilic surface: 105.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.