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CHEMDIV-ZINC01321752

 MMsINC code: MMs00865406
Type: Neutral
Formula: C26H22N2O3
SMILES:   O(C)c1cc(N2C(=O)C(CC2=O)c2c3c(n(c2)Cc2ccccc2)cccc3)ccc1
InChI:   InChI=1/C26H22N2O3/c1-31-20-11-7-10-19(14-20)28-25(29)15-22(26(28)30)23-17-27(16-18-8-3-2-4-9-18)24-13-6-5-12-21(23)24/h2-14,17,22H,15-16H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.682 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: 0.0911585  Sterimol/B1: 3.48205  Sterimol/B2: 4.33239  Sterimol/B3: 4.42965
  Sterimol/B4: 7.95247  Sterimol/L: 16.7528 
 
 Surface and Volume Properties
  Accessible surface: 684.015  Positive charged surface: 400.295  Negative charged surface: 278.875  Volume: 401
  Hydrophobic surface: 593.028  Hydrophilic surface: 90.987
 
 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.