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MAYBRIDGE-ZINC01037325

 MMsINC code: MMs02152145
Type: Neutral
Formula: C20H20ClN3O
SMILES:   Clc1ccc(cc1)C(=O)Nc1[nH]nc(c1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H20ClN3O/c1-20(2,3)15-8-4-13(5-9-15)17-12-18(24-23-17)22-19(25)14-6-10-16(21)11-7-14/h4-12H,1-3H3,(H2,22,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.853 g/mol  logS: -7.25122  SlogP: 5.2799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171385  Sterimol/B1: 2.3753  Sterimol/B2: 4.56693  Sterimol/B3: 4.87392
  Sterimol/B4: 5.06178  Sterimol/L: 20.3832 
 
 Surface and Volume Properties
  Accessible surface: 617.358  Positive charged surface: 317.872  Negative charged surface: 299.487  Volume: 339.75
  Hydrophobic surface: 465.713  Hydrophilic surface: 151.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.