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CHEMBRIDGE-ZINC01208920

 MMsINC code: MMs00688152
Type: Neutral
Formula: C24H22N2O3
SMILES:   o1c2c(nc1-c1ccc(NC(=O)c3cc(OCC)ccc3)cc1)cc(cc2)CC
InChI:   InChI=1/C24H22N2O3/c1-3-16-8-13-22-21(14-16)26-24(29-22)17-9-11-19(12-10-17)25-23(27)18-6-5-7-20(15-18)28-4-2/h5-15H,3-4H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -8.03727  SlogP: 5.70817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00849681  Sterimol/B1: 2.30627  Sterimol/B2: 3.54733  Sterimol/B3: 4.01134
  Sterimol/B4: 5.13119  Sterimol/L: 24.9309 
 
 Surface and Volume Properties
  Accessible surface: 706.92  Positive charged surface: 436.166  Negative charged surface: 270.755  Volume: 378.125
  Hydrophobic surface: 575.418  Hydrophilic surface: 131.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.