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PUBCHEM-ZINC01460686

 MMsINC code: MMs02808863
Type: Neutral
Formula: C19H22Cl2N2O
SMILES:   Clc1cc(Cl)ccc1\C=C\1/CCCC(C)(C)C/1(O)Cn1ccnc1
InChI:   InChI=1/C19H22Cl2N2O/c1-18(2)7-3-4-15(10-14-5-6-16(20)11-17(14)21)19(18,24)12-23-9-8-22-13-23/h5-6,8-11,13,24H,3-4,7,12H2,1-2H3/b15-10-/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=166.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.304 g/mol  logS: -4.78552  SlogP: 5.4811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291245  Sterimol/B1: 3.32241  Sterimol/B2: 5.11914  Sterimol/B3: 5.3577
  Sterimol/B4: 6.2298  Sterimol/L: 13.5398 
 
 Surface and Volume Properties
  Accessible surface: 531.289  Positive charged surface: 297.138  Negative charged surface: 234.15  Volume: 332.875
  Hydrophobic surface: 467.048  Hydrophilic surface: 64.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.