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ASINEX-ZINC00265173

 MMsINC code: MMs00102774
Type: Neutral
Formula: C19H19ClN2O
SMILES:   Clc1cc(-c2n[nH]c(c2)-c2ccc(cc2)C(C)(C)C)c(O)cc1
InChI:   InChI=1/C19H19ClN2O/c1-19(2,3)13-6-4-12(5-7-13)16-11-17(22-21-16)15-10-14(20)8-9-18(15)23/h4-11,23H,1-3H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.827 g/mol  logS: -7.0032  SlogP: 5.4002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234813  Sterimol/B1: 2.36636  Sterimol/B2: 3.94996  Sterimol/B3: 4.88151
  Sterimol/B4: 5.99293  Sterimol/L: 17.4184 
 
 Surface and Volume Properties
  Accessible surface: 576.861  Positive charged surface: 303.998  Negative charged surface: 272.863  Volume: 317.875
  Hydrophobic surface: 428.436  Hydrophilic surface: 148.425
 
 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.