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PUBCHEM-ZINC02954589

 MMsINC code: MMs02966206
Type: Neutral
Formula: C24H20ClN3O3
SMILES:   Clc1cc(NC(=O)C/2=Cc3c(O\C\2=N\c2ccccc2)c(ncc3CO)C)ccc1C
InChI:   InChI=1/C24H20ClN3O3/c1-14-8-9-18(10-21(14)25)27-23(30)20-11-19-16(13-29)12-26-15(2)22(19)31-24(20)28-17-6-4-3-5-7-17/h3-12,29H,13H2,1-2H3,(H,27,30)/b28-24+

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Potential Energy
Epot(MMFF94)=154.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.895 g/mol  logS: -6.41668  SlogP: 5.25524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741194  Sterimol/B1: 4.4961  Sterimol/B2: 4.58678  Sterimol/B3: 4.92792
  Sterimol/B4: 6.77702  Sterimol/L: 16.9446 
 
 Surface and Volume Properties
  Accessible surface: 647.398  Positive charged surface: 394.856  Negative charged surface: 252.542  Volume: 393.375
  Hydrophobic surface: 532.299  Hydrophilic surface: 115.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.