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PUBCHEM-ZINC04689463

 MMsINC code: MMs03157040
Type: Neutral
Formula: C22H19ClN2O3
SMILES:   Clc1ccc(OCC(=O)NNC(=O)c2ccc(cc2)-c2ccccc2)cc1C
InChI:   InChI=1/C22H19ClN2O3/c1-15-13-19(11-12-20(15)23)28-14-21(26)24-25-22(27)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,24,26)(H,25,27)

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Potential Energy
Epot(MMFF94)=127.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.858 g/mol  logS: -6.98136  SlogP: 4.15542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00168149  Sterimol/B1: 2.37452  Sterimol/B2: 2.51182  Sterimol/B3: 2.6156
  Sterimol/B4: 6.57314  Sterimol/L: 24.0126 
 
 Surface and Volume Properties
  Accessible surface: 682.881  Positive charged surface: 331.121  Negative charged surface: 341.677  Volume: 369.75
  Hydrophobic surface: 568.821  Hydrophilic surface: 114.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.