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PUBCHEM-ZINC06306687

 MMsINC code: MMs03668688
Type: Tautomer
Formula: C23H32N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N/C(C)C)/CC(CC1=O)(C)C
InChI:   InChI=1/C23H32N2O4/c1-13(2)24-15-9-22(3,4)10-17(27)20(15)16(26)8-7-14-21-18(28)11-23(5,6)12-19(21)29-25-14/h13,20H,7-12H2,1-6H3/b24-15+/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -4.50154  SlogP: 4.18604  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0606692  Sterimol/B1: 2.40683  Sterimol/B2: 3.42253  Sterimol/B3: 5.18638
  Sterimol/B4: 7.16125  Sterimol/L: 18.525 
 
 Surface and Volume Properties
  Accessible surface: 679.474  Positive charged surface: 430.705  Negative charged surface: 248.77  Volume: 400.875
  Hydrophobic surface: 467.052  Hydrophilic surface: 212.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03668687
PUBCHEM-ZINC06306687