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PUBCHEM-ZINC06390837

 MMsINC code: MMs03702588
Type: Neutral
Formula: C24H34N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CC\C(=N\C(CC)C)\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C24H34N2O4/c1-7-14(2)25-15(21-17(27)10-23(3,4)11-18(21)28)8-9-16-22-19(29)12-24(5,6)13-20(22)30-26-16/h14,21H,7-13H2,1-6H3/b25-15-/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.546 g/mol  logS: -4.70331  SlogP: 4.57614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117907  Sterimol/B1: 2.65828  Sterimol/B2: 2.985  Sterimol/B3: 5.76853
  Sterimol/B4: 9.95635  Sterimol/L: 15.4578 
 
 Surface and Volume Properties
  Accessible surface: 687.014  Positive charged surface: 449.571  Negative charged surface: 237.442  Volume: 415
  Hydrophobic surface: 492.679  Hydrophilic surface: 194.335
 
 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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Ions/Tautomers related molecules


MMs03702589
PUBCHEM-ZINC06390837