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IFLAB-ZINC02689976

 MMsINC code: MMs01993772
Type: Neutral
Formula: C25H22ClN3O5
SMILES:   Clc1cc(NC(=O)C/2=Cc3c(O\C\2=N\c2ccccc2)c(ncc3CO)C)c(OC)cc1OC
InChI:   InChI=1/C25H22ClN3O5/c1-14-23-17(15(13-30)12-27-14)9-18(25(34-23)28-16-7-5-4-6-8-16)24(31)29-20-10-19(26)21(32-2)11-22(20)33-3/h4-12,30H,13H2,1-3H3,(H,29,31)/b28-25-

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Potential Energy
Epot(MMFF94)=140.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.92 g/mol  logS: -6.35697  SlogP: 4.96402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489553  Sterimol/B1: 2.86916  Sterimol/B2: 4.89434  Sterimol/B3: 6.02607
  Sterimol/B4: 8.53929  Sterimol/L: 18.1958 
 
 Surface and Volume Properties
  Accessible surface: 746.022  Positive charged surface: 503.371  Negative charged surface: 242.651  Volume: 431.25
  Hydrophobic surface: 635.029  Hydrophilic surface: 110.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.