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CHEMBRIDGE-ZINC00987237

 MMsINC code: MMs00649897
Type: Neutral
Formula: C26H22N2O2
SMILES:   O=C1N(c2ccccc2C)C(=O)CC1c1c2c(n(c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C26H22N2O2/c1-18-9-5-7-13-23(18)28-25(29)15-21(26(28)30)22-17-27(16-19-10-3-2-4-11-19)24-14-8-6-12-20(22)24/h2-14,17,21H,15-16H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.474 g/mol  logS: -5.71526  SlogP: 5.31152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104201  Sterimol/B1: 2.9844  Sterimol/B2: 3.82205  Sterimol/B3: 5.41442
  Sterimol/B4: 8.40789  Sterimol/L: 16.9715 
 
 Surface and Volume Properties
  Accessible surface: 652.27  Positive charged surface: 344.816  Negative charged surface: 301.677  Volume: 390.625
  Hydrophobic surface: 573.575  Hydrophilic surface: 78.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.