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PUBCHEM-ZINC06306616

 MMsINC code: MMs03668656
Type: Neutral
Formula: C23H32N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CC\C(=N\C(C)C)\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C23H32N2O4/c1-13(2)24-14(20-16(26)9-22(3,4)10-17(20)27)7-8-15-21-18(28)11-23(5,6)12-19(21)29-25-15/h13,20H,7-12H2,1-6H3/b24-14-

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Potential Energy
Epot(MMFF94)=98.3802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -4.50154  SlogP: 4.18604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10972  Sterimol/B1: 2.58837  Sterimol/B2: 4.0009  Sterimol/B3: 4.42945
  Sterimol/B4: 9.72761  Sterimol/L: 15.5738 
 
 Surface and Volume Properties
  Accessible surface: 670.167  Positive charged surface: 429.207  Negative charged surface: 240.96  Volume: 396.875
  Hydrophobic surface: 465.371  Hydrophilic surface: 204.796
 
 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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Ions/Tautomers related molecules


MMs03668657
PUBCHEM-ZINC06306616