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CHEMDIV-ZINC06800230

 MMsINC code: MMs01028738
Type: Neutral
Formula: C23H22ClN3O
SMILES:   Clc1cc(ccc1)-c1nc(nc-2c1COc1c-2cccc1)NC1CCCCC1
InChI:   InChI=1/C23H22ClN3O/c24-16-8-6-7-15(13-16)21-19-14-28-20-12-5-4-11-18(20)22(19)27-23(26-21)25-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10,14H2,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.902 g/mol  logS: -7.85451  SlogP: 6.3674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627319  Sterimol/B1: 2.53303  Sterimol/B2: 3.44926  Sterimol/B3: 4.21602
  Sterimol/B4: 11.3512  Sterimol/L: 16.39 
 
 Surface and Volume Properties
  Accessible surface: 651.39  Positive charged surface: 390.057  Negative charged surface: 254.325  Volume: 371.75
  Hydrophobic surface: 587.387  Hydrophilic surface: 64.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.