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PUBCHEM-ZINC00704241

 MMsINC code: MMs02731490
Type: Neutral
Formula: C26H24N4O
SMILES:   O=C1N(c2cc(ccc2N1C)-c1[nH]c(c(n1)-c1ccc(cc1)C)-c1ccc(cc1)C)C
InChI:   InChI=1/C26H24N4O/c1-16-5-9-18(10-6-16)23-24(19-11-7-17(2)8-12-19)28-25(27-23)20-13-14-21-22(15-20)30(4)26(31)29(21)3/h5-15H,1-4H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.505 g/mol  logS: -8.42265  SlogP: 6.03354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206843  Sterimol/B1: 2.25746  Sterimol/B2: 2.87151  Sterimol/B3: 3.09949
  Sterimol/B4: 10.2634  Sterimol/L: 18.4597 
 
 Surface and Volume Properties
  Accessible surface: 714.251  Positive charged surface: 480.237  Negative charged surface: 234.014  Volume: 408.875
  Hydrophobic surface: 651.482  Hydrophilic surface: 62.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.