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ASINEX-ZINC02812833

 MMsINC code: MMs00278376
Type: Neutral
Formula: C22H23ClN2O3
SMILES:   Clc1cc(C(NC(=O)CCCC)c2ccc(OC)cc2)c(O)c2ncccc12
InChI:   InChI=1/C22H23ClN2O3/c1-3-4-7-19(26)25-20(14-8-10-15(28-2)11-9-14)17-13-18(23)16-6-5-12-24-21(16)22(17)27/h5-6,8-13,20,27H,3-4,7H2,1-2H3,(H,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.89 g/mol  logS: -5.54974  SlogP: 5.0937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139699  Sterimol/B1: 4.07821  Sterimol/B2: 5.48571  Sterimol/B3: 5.89421
  Sterimol/B4: 8.73459  Sterimol/L: 16.6838 
 
 Surface and Volume Properties
  Accessible surface: 681.223  Positive charged surface: 442.053  Negative charged surface: 233.885  Volume: 378.375
  Hydrophobic surface: 566.488  Hydrophilic surface: 114.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.