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ENAMINE-ZINC05557530

 MMsINC code: MMs01621406
Type: Neutral
Formula: C23H25ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)NC(CC)C)c1C
InChI:   InChI=1/C23H25ClN2O3/c1-5-14(2)25-22(27)13-19-15(3)26(21-11-10-18(29-4)12-20(19)21)23(28)16-6-8-17(24)9-7-16/h6-12,14H,5,13H2,1-4H3,(H,25,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.917 g/mol  logS: -5.88585  SlogP: 4.75739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770425  Sterimol/B1: 3.51923  Sterimol/B2: 4.90836  Sterimol/B3: 5.32715
  Sterimol/B4: 7.69575  Sterimol/L: 18.3155 
 
 Surface and Volume Properties
  Accessible surface: 704.423  Positive charged surface: 410.702  Negative charged surface: 290.699  Volume: 396.125
  Hydrophobic surface: 594.833  Hydrophilic surface: 109.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.