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CHEMBRIDGE-ZINC01295737

 MMsINC code: MMs00693748
Type: Neutral
Formula: C26H22N2O3
SMILES:   O(C)c1ccc(N2C(=O)C(CC2=O)c2c3c(n(c2)Cc2ccccc2)cccc3)cc1
InChI:   InChI=1/C26H22N2O3/c1-31-20-13-11-19(12-14-20)28-25(29)15-22(26(28)30)23-17-27(16-18-7-3-2-4-8-18)24-10-6-5-9-21(23)24/h2-14,17,22H,15-16H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.473 g/mol  logS: -5.60517  SlogP: 5.0117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829266  Sterimol/B1: 2.78581  Sterimol/B2: 3.98058  Sterimol/B3: 5.8045
  Sterimol/B4: 8.16728  Sterimol/L: 18.4128 
 
 Surface and Volume Properties
  Accessible surface: 687.403  Positive charged surface: 400.403  Negative charged surface: 282.026  Volume: 398.25
  Hydrophobic surface: 592.891  Hydrophilic surface: 94.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.