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ENAMINE-ZINC06849820

 MMsINC code: MMs01705483
Type: Neutral
Formula: C21H24ClN3O4
SMILES:   Clc1ccccc1CNC(=O)COC(=O)c1ccc(cc1)CNC(=O)NC(C)C
InChI:   InChI=1/C21H24ClN3O4/c1-14(2)25-21(28)24-11-15-7-9-16(10-8-15)20(27)29-13-19(26)23-12-17-5-3-4-6-18(17)22/h3-10,14H,11-13H2,1-2H3,(H,23,26)(H2,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.893 g/mol  logS: -5.08314  SlogP: 3.5536  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0255381  Sterimol/B1: 2.86467  Sterimol/B2: 4.28393  Sterimol/B3: 4.47787
  Sterimol/B4: 4.53136  Sterimol/L: 24.8423 
 
 Surface and Volume Properties
  Accessible surface: 749.586  Positive charged surface: 448.543  Negative charged surface: 301.042  Volume: 392.375
  Hydrophobic surface: 549.216  Hydrophilic surface: 200.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.