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PUBCHEM-ZINC06310977

 MMsINC code: MMs03669799
Type: Neutral
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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Potential Energy
Epot(MMFF94)=95.9283 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: 0.0837136  Sterimol/B1: 2.24826  Sterimol/B2: 3.52561  Sterimol/B3: 4.61758
  Sterimol/B4: 10.6492  Sterimol/L: 16.3422 
 
 Surface and Volume Properties
  Accessible surface: 682.012  Positive charged surface: 448.409  Negative charged surface: 233.603  Volume: 399.625
  Hydrophobic surface: 488.061  Hydrophilic surface: 193.951
 
 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


MMs03669800
PUBCHEM-ZINC06310977