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MAYBRIDGE-ZINC04375858

 MMsINC code: MMs02172512
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(Cc1ccccc1)CC(NC(OC(C)(C)C)=O)C(=O)NCc1ccccc1
InChI:   InChI=1/C22H28N2O4/c1-22(2,3)28-21(26)24-19(16-27-15-18-12-8-5-9-13-18)20(25)23-14-17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3,(H,23,25)(H,24,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -4.67257  SlogP: 3.9457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707711  Sterimol/B1: 2.22696  Sterimol/B2: 3.29723  Sterimol/B3: 3.93796
  Sterimol/B4: 12.4295  Sterimol/L: 17.4365 
 
 Surface and Volume Properties
  Accessible surface: 709.589  Positive charged surface: 461.883  Negative charged surface: 247.706  Volume: 388
  Hydrophobic surface: 574.886  Hydrophilic surface: 134.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.