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PUBCHEM-ZINC04589174

 MMsINC code: MMs03138284
Type: Neutral
Formula: C21H25ClN2O4
SMILES:   Clc1cc(cc(OC)c1OCCCOc1cc(C)c(cc1)C)\C=N\NC(=O)C
InChI:   InChI=1/C21H25ClN2O4/c1-14-6-7-18(10-15(14)2)27-8-5-9-28-21-19(22)11-17(12-20(21)26-4)13-23-24-16(3)25/h6-7,10-13H,5,8-9H2,1-4H3,(H,24,25)/b23-13+

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Potential Energy
Epot(MMFF94)=119.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.894 g/mol  logS: -5.60699  SlogP: 4.28334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362449  Sterimol/B1: 2.55678  Sterimol/B2: 3.10938  Sterimol/B3: 6.16973
  Sterimol/B4: 7.62187  Sterimol/L: 23.3728 
 
 Surface and Volume Properties
  Accessible surface: 751.487  Positive charged surface: 477.35  Negative charged surface: 274.138  Volume: 390.5
  Hydrophobic surface: 642.717  Hydrophilic surface: 108.77
 
 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.