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PUBCHEM-ZINC06310977

 MMsINC code: MMs03669800
Type: Tautomer
Formula: C23H32N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CC\C(=N/CCC)\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C23H32N2O4/c1-6-9-24-14(20-16(26)10-22(2,3)11-17(20)27)7-8-15-21-18(28)12-23(4,5)13-19(21)29-25-15/h20H,6-13H2,1-5H3/b24-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -4.3761  SlogP: 4.18764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650084  Sterimol/B1: 2.24715  Sterimol/B2: 3.61253  Sterimol/B3: 3.61473
  Sterimol/B4: 10.9201  Sterimol/L: 16.9009 
 
 Surface and Volume Properties
  Accessible surface: 668.642  Positive charged surface: 445.558  Negative charged surface: 223.084  Volume: 400.375
  Hydrophobic surface: 483.418  Hydrophilic surface: 185.224
 
 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: 1
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Parent related molecule:


MMs03669799
PUBCHEM-ZINC06310977