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PUBCHEM-ZINC06309955

 MMsINC code: MMs03669603
Type: Tautomer
Formula: C24H34N2O4
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\CCCCCC)\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C24H34N2O4/c1-4-5-6-7-13-25-16(22-19(28)14-24(2,3)15-20(22)29)11-12-17-23-18(27)9-8-10-21(23)30-26-17/h22H,4-15H2,1-3H3/b25-16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.546 g/mol  logS: -4.89132  SlogP: 4.72184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887215  Sterimol/B1: 2.48222  Sterimol/B2: 3.78809  Sterimol/B3: 5.45629
  Sterimol/B4: 10.6336  Sterimol/L: 18.3132 
 
 Surface and Volume Properties
  Accessible surface: 712.373  Positive charged surface: 495.617  Negative charged surface: 216.756  Volume: 417.625
  Hydrophobic surface: 561.108  Hydrophilic surface: 151.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03669602
PUBCHEM-ZINC06309955