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CHEMBLOCK-ZINC04784384

 MMsINC code: MMs00579805
Type: Neutral
Formula: C22H17ClN2O3
SMILES:   Clc1cc(NC=2OC(c3c(N=2)cc2OCCOc2c3)c2ccccc2)ccc1
InChI:   InChI=1/C22H17ClN2O3/c23-15-7-4-8-16(11-15)24-22-25-18-13-20-19(26-9-10-27-20)12-17(18)21(28-22)14-5-2-1-3-6-14/h1-8,11-13,21H,9-10H2,(H,24,25)/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.842 g/mol  logS: -6.45661  SlogP: 5.4259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100488  Sterimol/B1: 2.24903  Sterimol/B2: 2.55047  Sterimol/B3: 5.31262
  Sterimol/B4: 11.1559  Sterimol/L: 15.7704 
 
 Surface and Volume Properties
  Accessible surface: 617.883  Positive charged surface: 355.671  Negative charged surface: 262.212  Volume: 350.625
  Hydrophobic surface: 554.793  Hydrophilic surface: 63.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.