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PUBCHEM-ZINC03007633

 MMsINC code: MMs02979038
Type: Neutral
Formula: C22H20ClN3O3
SMILES:   Clc1ccc(NC(=O)C(=O)c2c3c(n(c2)CC(=O)N2CCCC2)cccc3)cc1
InChI:   InChI=1/C22H20ClN3O3/c23-15-7-9-16(10-8-15)24-22(29)21(28)18-13-26(19-6-2-1-5-17(18)19)14-20(27)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.873 g/mol  logS: -5.22338  SlogP: 4.0049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036384  Sterimol/B1: 2.53925  Sterimol/B2: 3.24617  Sterimol/B3: 3.54125
  Sterimol/B4: 11.1788  Sterimol/L: 18.0571 
 
 Surface and Volume Properties
  Accessible surface: 687.272  Positive charged surface: 384.727  Negative charged surface: 296.702  Volume: 376.625
  Hydrophobic surface: 584.824  Hydrophilic surface: 102.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.