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PUBCHEM-ZINC06170499

 MMsINC code: MMs03578812
Type: Neutral
Formula: C23H22N2O4
SMILES:   O(C)c1ccc(NC(=O)C(NC(=O)c2ccc(cc2)-c2ccccc2)CO)cc1
InChI:   InChI=1/C23H22N2O4/c1-29-20-13-11-19(12-14-20)24-23(28)21(15-26)25-22(27)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-14,21,26H,15H2,1H3,(H,24,28)(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -5.80166  SlogP: 3.0916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254903  Sterimol/B1: 2.75755  Sterimol/B2: 3.17962  Sterimol/B3: 4.18405
  Sterimol/B4: 7.34355  Sterimol/L: 22.2051 
 
 Surface and Volume Properties
  Accessible surface: 687.902  Positive charged surface: 407.116  Negative charged surface: 271.081  Volume: 377.625
  Hydrophobic surface: 567.021  Hydrophilic surface: 120.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.