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PUBCHEM-ZINC06711339

 MMsINC code: MMs03846277
Type: Neutral
Formula: C20H19ClN4O3
SMILES:   Clc1ccccc1C(=O)NCC(=O)N=Nc1c2cc(ccc2n(CC)c1O)C
InChI:   InChI=1/C20H19ClN4O3/c1-3-25-16-9-8-12(2)10-14(16)18(20(25)28)24-23-17(26)11-22-19(27)13-6-4-5-7-15(13)21/h4-10,28H,3,11H2,1-2H3,(H,22,27)/b24-23+

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Potential Energy
Epot(MMFF94)=107.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.85 g/mol  logS: -5.45024  SlogP: 4.63532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00965664  Sterimol/B1: 2.0571  Sterimol/B2: 2.39379  Sterimol/B3: 3.49668
  Sterimol/B4: 9.23163  Sterimol/L: 19.5194 
 
 Surface and Volume Properties
  Accessible surface: 682.127  Positive charged surface: 371.998  Negative charged surface: 304.159  Volume: 364.25
  Hydrophobic surface: 544.445  Hydrophilic surface: 137.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.