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NCID-ZINC04764096

 MMsINC code: MMs02401583
Type: Neutral
Formula: C24H30N2O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)C)CC(C)C
InChI:   InChI=1/C24H30N2O5/c1-17(2)14-21(23(28)30-15-19-10-6-4-7-11-19)26-22(27)18(3)25-24(29)31-16-20-12-8-5-9-13-20/h4-13,17-18,21H,14-16H2,1-3H3,(H,25,29)(H,26,27)/t18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -5.8431  SlogP: 4.1084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469913  Sterimol/B1: 2.13736  Sterimol/B2: 2.47277  Sterimol/B3: 6.00546
  Sterimol/B4: 7.86355  Sterimol/L: 23.2697 
 
 Surface and Volume Properties
  Accessible surface: 785.601  Positive charged surface: 489.298  Negative charged surface: 296.303  Volume: 427
  Hydrophobic surface: 604.62  Hydrophilic surface: 180.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.