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CHEMBRIDGE-ZINC02050730

 MMsINC code: MMs00700848
Type: Neutral
Formula: C25H24N2O3
SMILES:   o1c2c(nc1-c1ccc(NC(=O)c3cc(OCCC)ccc3)cc1)cc(cc2)CC
InChI:   InChI=1/C25H24N2O3/c1-3-14-29-21-7-5-6-19(16-21)24(28)26-20-11-9-18(10-12-20)25-27-22-15-17(4-2)8-13-23(22)30-25/h5-13,15-16H,3-4,14H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -8.23904  SlogP: 6.09827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00823944  Sterimol/B1: 2.63979  Sterimol/B2: 2.76761  Sterimol/B3: 3.13209
  Sterimol/B4: 6.61977  Sterimol/L: 24.854 
 
 Surface and Volume Properties
  Accessible surface: 737.959  Positive charged surface: 462.558  Negative charged surface: 275.401  Volume: 396.5
  Hydrophobic surface: 607.795  Hydrophilic surface: 130.164
 
 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.