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CHEMBRIDGE-ZINC04147479

 MMsINC code: MMs00763474
Type: Neutral
Formula: C26H21N3O2
SMILES:   O=C/1N(c2c(cc(cc2)C)\C\1=C/C1=Nc2c(cccc2)C(=O)N1c1cc(ccc1)C)
C
InChI:   InChI=1/C26H21N3O2/c1-16-7-6-8-18(13-16)29-24(27-22-10-5-4-9-19(22)26(29)31)15-21-20-14-17(2)11-12-23(20)28(3)25(21)30/h4-15H,1-3H3/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -7.38541  SlogP: 5.05384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975889  Sterimol/B1: 2.52754  Sterimol/B2: 5.16084  Sterimol/B3: 5.62965
  Sterimol/B4: 8.70649  Sterimol/L: 15.6392 
 
 Surface and Volume Properties
  Accessible surface: 656.16  Positive charged surface: 396.789  Negative charged surface: 259.371  Volume: 393.125
  Hydrophobic surface: 575.944  Hydrophilic surface: 80.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.