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PUBCHEM-ZINC02546971

 MMsINC code: MMs02898896
Type: Neutral
Formula: C24H20N4O2
SMILES:   O1c2c(cc(OC)cc2)/C(=N/Nc2[nH]c3c(n2)cccc3)/C=C1c1ccc(cc1)C
InChI:   InChI=1/C24H20N4O2/c1-15-7-9-16(10-8-15)23-14-21(18-13-17(29-2)11-12-22(18)30-23)27-28-24-25-19-5-3-4-6-20(19)26-24/h3-14H,1-2H3,(H2,25,26,28)/b27-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.45 g/mol  logS: -7.71015  SlogP: 5.12962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106962  Sterimol/B1: 2.67569  Sterimol/B2: 2.70373  Sterimol/B3: 3.57295
  Sterimol/B4: 10.1068  Sterimol/L: 20.0029 
 
 Surface and Volume Properties
  Accessible surface: 694.016  Positive charged surface: 425.383  Negative charged surface: 268.633  Volume: 380.25
  Hydrophobic surface: 597.675  Hydrophilic surface: 96.341
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.