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CHEMBRIDGE-ZINC05013629

 MMsINC code: MMs00826451
Type: Neutral
Formula: C28H25N3O
SMILES:   O=C1N(c2c(cc(cc2)C)C1(c1c2c([nH]c1C)cccc2)c1c2c([nH]c1C)cccc
2)C
InChI:   InChI=1/C28H25N3O/c1-16-13-14-24-21(15-16)28(27(32)31(24)4,25-17(2)29-22-11-7-5-9-19(22)25)26-18(3)30-23-12-8-6-10-20(23)26/h5-15,29-30H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.528 g/mol  logS: -6.63027  SlogP: 5.88526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.490085  Sterimol/B1: 2.06766  Sterimol/B2: 4.83174  Sterimol/B3: 6.40169
  Sterimol/B4: 8.75401  Sterimol/L: 13.5112 
 
 Surface and Volume Properties
  Accessible surface: 629.142  Positive charged surface: 400.816  Negative charged surface: 226.568  Volume: 414
  Hydrophobic surface: 557.967  Hydrophilic surface: 71.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.