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PUBCHEM-ZINC06311201

 MMsINC code: MMs03669831
Type: Tautomer
Formula: C23H32N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N/CCC)/CC(CC1=O)(C)C
InChI:   InChI=1/C23H32N2O4/c1-6-9-24-15-10-22(2,3)11-17(27)20(15)16(26)8-7-14-21-18(28)12-23(4,5)13-19(21)29-25-14/h20H,6-13H2,1-5H3/b24-15+/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=92.0539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -4.3761  SlogP: 4.18764  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0506082  Sterimol/B1: 2.41756  Sterimol/B2: 3.50366  Sterimol/B3: 4.06066
  Sterimol/B4: 8.15701  Sterimol/L: 19.0242 
 
 Surface and Volume Properties
  Accessible surface: 689.61  Positive charged surface: 448.895  Negative charged surface: 240.715  Volume: 399.5
  Hydrophobic surface: 490.492  Hydrophilic surface: 199.118
 
 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:


MMs03669830
PUBCHEM-ZINC06311201