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PUBCHEM-ZINC03782838

 MMsINC code: MMs03075971
Type: Neutral
Formula: C20H19Cl2N3O
SMILES:   Clc1ccc(cc1)C1(N(OC(C1)c1ccc(Cl)cc1)C)Cn1ccnc1
InChI:   InChI=1/C20H19Cl2N3O/c1-24-20(13-25-11-10-23-14-25,16-4-8-18(22)9-5-16)12-19(26-24)15-2-6-17(21)7-3-15/h2-11,14,19H,12-13H2,1H3/t19-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=107.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.298 g/mol  logS: -5.15361  SlogP: 5.7672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.285406  Sterimol/B1: 2.14646  Sterimol/B2: 2.48973  Sterimol/B3: 7.66806
  Sterimol/B4: 7.73562  Sterimol/L: 16.348 
 
 Surface and Volume Properties
  Accessible surface: 600.861  Positive charged surface: 317.838  Negative charged surface: 283.023  Volume: 352.25
  Hydrophobic surface: 564.502  Hydrophilic surface: 36.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.