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ASINEX-ZINC04385091

 MMsINC code: MMs00329801
Type: Neutral
Formula: C20H20ClN3O3
SMILES:   Clc1cc(N2CC(CC2=O)C(=O)Nc2ccc(NC(=O)C)cc2)ccc1C
InChI:   InChI=1/C20H20ClN3O3/c1-12-3-8-17(10-18(12)21)24-11-14(9-19(24)26)20(27)23-16-6-4-15(5-7-16)22-13(2)25/h3-8,10,14H,9,11H2,1-2H3,(H,22,25)(H,23,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.851 g/mol  logS: -4.36886  SlogP: 3.59842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220746  Sterimol/B1: 2.81814  Sterimol/B2: 3.0906  Sterimol/B3: 3.67805
  Sterimol/B4: 6.35782  Sterimol/L: 20.6725 
 
 Surface and Volume Properties
  Accessible surface: 656.096  Positive charged surface: 371.865  Negative charged surface: 284.232  Volume: 353.375
  Hydrophobic surface: 533.462  Hydrophilic surface: 122.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.