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CHEMBRIDGE-ZINC01228364

 MMsINC code: MMs00691599
Type: Neutral
Formula: C22H26N2O4
SMILES:   OC12CC3(NC(=O)CCCN4C(=O)c5c(cccc5)C4=O)CC(C1)CC(C3)C2
InChI:   InChI=1/C22H26N2O4/c25-18(23-21-9-14-8-15(10-21)12-22(28,11-14)13-21)6-3-7-24-19(26)16-4-1-2-5-17(16)20(24)27/h1-2,4-5,14-15,28H,3,6-13H2,(H,23,25)/t14-,15+,21+,22-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.1117  SlogP: 2.2627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641306  Sterimol/B1: 2.89536  Sterimol/B2: 3.30747  Sterimol/B3: 4.68801
  Sterimol/B4: 5.42732  Sterimol/L: 19.2446 
 
 Surface and Volume Properties
  Accessible surface: 636.218  Positive charged surface: 431.323  Negative charged surface: 204.895  Volume: 360
  Hydrophobic surface: 487.66  Hydrophilic surface: 148.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.