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PUBCHEM-ZINC02796390

 MMsINC code: MMs02929041
Type: Neutral
Formula: C20H22ClN3O3
SMILES:   Clc1ccc(OCc2oc(cc2)C(=O)N(Cc2nn(cc2)CC)C)cc1C
InChI:   InChI=1/C20H22ClN3O3/c1-4-24-10-9-15(22-24)12-23(3)20(25)19-8-6-17(27-19)13-26-16-5-7-18(21)14(2)11-16/h5-11H,4,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.867 g/mol  logS: -4.62063  SlogP: 5.10822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06067  Sterimol/B1: 2.53815  Sterimol/B2: 3.09563  Sterimol/B3: 4.41728
  Sterimol/B4: 8.4455  Sterimol/L: 19.3749 
 
 Surface and Volume Properties
  Accessible surface: 700.994  Positive charged surface: 435.924  Negative charged surface: 265.07  Volume: 365.25
  Hydrophobic surface: 605.178  Hydrophilic surface: 95.816
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.