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PUBCHEM-ZINC03353828

 MMsINC code: MMs03012241
Type: Neutral
Formula: C22H21ClN2O4
SMILES:   Clc1ccccc1OCCOc1ccc(cc1OCC)C(=O)Nc1cccnc1
InChI:   InChI=1/C22H21ClN2O4/c1-2-27-21-14-16(22(26)25-17-6-5-11-24-15-17)9-10-20(21)29-13-12-28-19-8-4-3-7-18(19)23/h3-11,14-15H,2,12-13H2,1H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=133.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.873 g/mol  logS: -5.10371  SlogP: 4.8438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326625  Sterimol/B1: 2.43031  Sterimol/B2: 2.91621  Sterimol/B3: 5.20783
  Sterimol/B4: 8.94059  Sterimol/L: 22.199 
 
 Surface and Volume Properties
  Accessible surface: 724.275  Positive charged surface: 453.989  Negative charged surface: 270.286  Volume: 384.375
  Hydrophobic surface: 637.508  Hydrophilic surface: 86.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.