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ASINEX-ZINC00868697

 MMsINC code: MMs00200691
Type: Neutral
Formula: C19H18ClN3O2
SMILES:   Clc1n(nc(C)c1C(=O)Nc1ccc(OCC)cc1)-c1ccccc1
InChI:   InChI=1/C19H18ClN3O2/c1-3-25-16-11-9-14(10-12-16)21-19(24)17-13(2)22-23(18(17)20)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.825 g/mol  logS: -5.24531  SlogP: 4.48512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371577  Sterimol/B1: 2.74072  Sterimol/B2: 3.53904  Sterimol/B3: 4.27718
  Sterimol/B4: 6.67547  Sterimol/L: 19.7341 
 
 Surface and Volume Properties
  Accessible surface: 632.142  Positive charged surface: 339.754  Negative charged surface: 292.388  Volume: 334.125
  Hydrophobic surface: 554.374  Hydrophilic surface: 77.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.