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PUBCHEM-ZINC06793639

 MMsINC code: MMs03861726
Type: Neutral
Formula: C24H22N2O5
SMILES:   O(C)c1ccc(NC(=O)C(NC(=O)c2cc(ccc2)C(=O)c2ccccc2)CO)cc1
InChI:   InChI=1/C24H22N2O5/c1-31-20-12-10-19(11-13-20)25-24(30)21(15-27)26-23(29)18-9-5-8-17(14-18)22(28)16-6-3-2-4-7-16/h2-14,21,27H,15H2,1H3,(H,25,30)(H,26,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -5.44809  SlogP: 2.6556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273344  Sterimol/B1: 3.02043  Sterimol/B2: 4.50529  Sterimol/B3: 5.15395
  Sterimol/B4: 5.24842  Sterimol/L: 22.6277 
 
 Surface and Volume Properties
  Accessible surface: 723.391  Positive charged surface: 438.158  Negative charged surface: 285.233  Volume: 396.625
  Hydrophobic surface: 566.838  Hydrophilic surface: 156.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.