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IBS-ZINC05209397

 MMsINC code: MMs01931181
Type: Neutral
Formula: C23H19ClN2O2
SMILES:   Clc1ccc(cc1)-c1c(n[nH]c1C)-c1ccc(OCc2ccccc2)cc1O
InChI:   InChI=1/C23H19ClN2O2/c1-15-22(17-7-9-18(24)10-8-17)23(26-25-15)20-12-11-19(13-21(20)27)28-14-16-5-3-2-4-6-16/h2-13,27H,14H2,1H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.87 g/mol  logS: -7.14649  SlogP: 6.25652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626  Sterimol/B1: 3.15623  Sterimol/B2: 4.05408  Sterimol/B3: 4.47793
  Sterimol/B4: 7.81645  Sterimol/L: 18.6117 
 
 Surface and Volume Properties
  Accessible surface: 665.197  Positive charged surface: 359.671  Negative charged surface: 305.527  Volume: 369.375
  Hydrophobic surface: 552.334  Hydrophilic surface: 112.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.