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ASINEX-ZINC00869520

 MMsINC code: MMs00201045
Type: Neutral
Formula: C20H18ClN3O5
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)NNC(=O)COc1cc(OC)ccc1
InChI:   InChI=1/C20H18ClN3O5/c1-12-18(19(24-29-12)15-8-3-4-9-16(15)21)20(26)23-22-17(25)11-28-14-7-5-6-13(10-14)27-2/h3-10H,11H2,1-2H3,(H,22,25)(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.833 g/mol  logS: -5.79981  SlogP: 3.15202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570255  Sterimol/B1: 2.15775  Sterimol/B2: 4.404  Sterimol/B3: 4.42381
  Sterimol/B4: 10.3534  Sterimol/L: 19.1173 
 
 Surface and Volume Properties
  Accessible surface: 697.403  Positive charged surface: 375.966  Negative charged surface: 321.437  Volume: 367
  Hydrophobic surface: 567.126  Hydrophilic surface: 130.277
 
 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.