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CHEMDIV-ZINC04970258

 MMsINC code: MMs00975682
Type: Neutral
Formula: C25H20ClN3O
SMILES:   Clc1cc2c3n(nc(c3cnc2cc1)-c1ccc(cc1)CC)-c1ccc(OC)cc1
InChI:   InChI=1/C25H20ClN3O/c1-3-16-4-6-17(7-5-16)24-22-15-27-23-13-8-18(26)14-21(23)25(22)29(28-24)19-9-11-20(30-2)12-10-19/h4-15H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.908 g/mol  logS: -8.143  SlogP: 6.46507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326743  Sterimol/B1: 2.72569  Sterimol/B2: 3.8105  Sterimol/B3: 4.62188
  Sterimol/B4: 8.6856  Sterimol/L: 18.4055 
 
 Surface and Volume Properties
  Accessible surface: 670.722  Positive charged surface: 388.237  Negative charged surface: 273.658  Volume: 394.5
  Hydrophobic surface: 600.366  Hydrophilic surface: 70.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.