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PUBCHEM-ZINC06014598

 MMsINC code: MMs03488810
Type: Neutral
Formula: C25H22N4O2
SMILES:   O(C)c1ccc(cc1)-c1nc(nc(c1)-c1ccccc1)N\N=C(/C)\c1ccccc1O
InChI:   InChI=1/C25H22N4O2/c1-17(21-10-6-7-11-24(21)30)28-29-25-26-22(18-8-4-3-5-9-18)16-23(27-25)19-12-14-20(31-2)15-13-19/h3-16,30H,1-2H3,(H,26,27,29)/b28-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -7.29646  SlogP: 5.3609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324997  Sterimol/B1: 3.3058  Sterimol/B2: 4.16751  Sterimol/B3: 7.45619
  Sterimol/B4: 7.70429  Sterimol/L: 16.9267 
 
 Surface and Volume Properties
  Accessible surface: 721.488  Positive charged surface: 429.729  Negative charged surface: 281.533  Volume: 404.875
  Hydrophobic surface: 618.635  Hydrophilic surface: 102.853
 
 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.