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NCID-ZINC05023297

 MMsINC code: MMs02429208
Type: Neutral
Formula: C24H30N2O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)CC)C(C)C
InChI:   InChI=1/C24H30N2O5/c1-4-20(25-24(29)31-16-19-13-9-6-10-14-19)22(27)26-21(17(2)3)23(28)30-15-18-11-7-5-8-12-18/h5-14,17,20-21H,4,15-16H2,1-3H3,(H,25,29)(H,26,27)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -5.2162  SlogP: 4.1084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460862  Sterimol/B1: 2.55016  Sterimol/B2: 2.80533  Sterimol/B3: 5.63333
  Sterimol/B4: 8.4709  Sterimol/L: 23.2054 
 
 Surface and Volume Properties
  Accessible surface: 765.132  Positive charged surface: 472.318  Negative charged surface: 292.814  Volume: 423.5
  Hydrophobic surface: 594.299  Hydrophilic surface: 170.833
 
 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.