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PUBCHEM-ZINC06310463

 MMsINC code: MMs03669694
Type: Neutral
Formula: C24H34N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CC\C(=N/CCCC)\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C24H34N2O4/c1-6-7-10-25-15(21-17(27)11-23(2,3)12-18(21)28)8-9-16-22-19(29)13-24(4,5)14-20(22)30-26-16/h21H,6-14H2,1-5H3/b25-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.546 g/mol  logS: -4.89132  SlogP: 4.57774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742386  Sterimol/B1: 2.45484  Sterimol/B2: 2.90922  Sterimol/B3: 4.2368
  Sterimol/B4: 12.629  Sterimol/L: 16.2485 
 
 Surface and Volume Properties
  Accessible surface: 702.978  Positive charged surface: 470.051  Negative charged surface: 232.928  Volume: 419.125
  Hydrophobic surface: 514.57  Hydrophilic surface: 188.408
 
 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


MMs03669695
PUBCHEM-ZINC06310463