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CHEMBLOCK-ZINC04196065

 MMsINC code: MMs00546521
Type: Neutral
Formula: C19H24ClN3O4
SMILES:   Clc1ccc(NC(=O)N2C3C(NC(=O)C2CC(OCC)=O)CCCC3)cc1
InChI:   InChI=1/C19H24ClN3O4/c1-2-27-17(24)11-16-18(25)22-14-5-3-4-6-15(14)23(16)19(26)21-13-9-7-12(20)8-10-13/h7-10,14-16H,2-6,11H2,1H3,(H,21,26)(H,22,25)/t14-,15-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.871 g/mol  logS: -3.95112  SlogP: 2.9367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0995632  Sterimol/B1: 3.20374  Sterimol/B2: 3.96524  Sterimol/B3: 4.10798
  Sterimol/B4: 9.56424  Sterimol/L: 15.3001 
 
 Surface and Volume Properties
  Accessible surface: 625.566  Positive charged surface: 390.76  Negative charged surface: 234.806  Volume: 351
  Hydrophobic surface: 504.37  Hydrophilic surface: 121.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.