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CHEMSTAR-ZINC04499474

 MMsINC code: MMs01112192
Type: Neutral
Formula: C21H25ClN2O3
SMILES:   Clc1cc(\C=N\NC(=O)C)c(OCCOc2ccc(cc2)C(CC)C)cc1
InChI:   InChI=1/C21H25ClN2O3/c1-4-15(2)17-5-8-20(9-6-17)26-11-12-27-21-10-7-19(22)13-18(21)14-23-24-16(3)25/h5-10,13-15H,4,11-12H2,1-3H3,(H,24,25)/b23-14+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.895 g/mol  logS: -6.42658  SlogP: 4.7813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386931  Sterimol/B1: 3.38985  Sterimol/B2: 3.6857  Sterimol/B3: 3.73489
  Sterimol/B4: 7.49848  Sterimol/L: 20.4295 
 
 Surface and Volume Properties
  Accessible surface: 681.022  Positive charged surface: 435.105  Negative charged surface: 245.917  Volume: 379.375
  Hydrophobic surface: 574.538  Hydrophilic surface: 106.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.