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AURORAFEINCHEMIE-ZINC03517744

 MMsINC code: MMs00456414
Type: Neutral
Formula: C21H25ClN2O3
SMILES:   Clc1ccc(cc1)CNC(=O)C(NC(=O)c1ccccc1OCC)C(C)C
InChI:   InChI=1/C21H25ClN2O3/c1-4-27-18-8-6-5-7-17(18)20(25)24-19(14(2)3)21(26)23-13-15-9-11-16(22)12-10-15/h5-12,14,19H,4,13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.895 g/mol  logS: -5.31411  SlogP: 4.0759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104409  Sterimol/B1: 1.99852  Sterimol/B2: 4.15307  Sterimol/B3: 5.22066
  Sterimol/B4: 8.76872  Sterimol/L: 18.8514 
 
 Surface and Volume Properties
  Accessible surface: 683.657  Positive charged surface: 400.747  Negative charged surface: 282.909  Volume: 376.875
  Hydrophobic surface: 564.306  Hydrophilic surface: 119.351
 
 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.