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PUBCHEM-ZINC06309963

 MMsINC code: MMs03669611
Type: Tautomer
Formula: C24H34N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CC\C(=N\CCCCCC)\C1C(=O)CCCC1=O
InChI:   InChI=1/C24H34N2O4/c1-4-5-6-7-13-25-16(22-18(27)9-8-10-19(22)28)11-12-17-23-20(29)14-24(2,3)15-21(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)=88.1148 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: 0.0600409  Sterimol/B1: 2.30563  Sterimol/B2: 3.00854  Sterimol/B3: 4.80836
  Sterimol/B4: 10.5575  Sterimol/L: 18.7666 
 
 Surface and Volume Properties
  Accessible surface: 712.485  Positive charged surface: 486.894  Negative charged surface: 225.591  Volume: 416.25
  Hydrophobic surface: 552.43  Hydrophilic surface: 160.055
 
 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:


MMs03669610
PUBCHEM-ZINC06309963