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ASINEX-ZINC04384995

 MMsINC code: MMs00329701
Type: Neutral
Formula: C23H26ClN3O
SMILES:   Clc1cc(ccc1)Cn1c2c(nc1CCNC(=O)C1CCCCC1)cccc2
InChI:   InChI=1/C23H26ClN3O/c24-19-10-6-7-17(15-19)16-27-21-12-5-4-11-20(21)26-22(27)13-14-25-23(28)18-8-2-1-3-9-18/h4-7,10-12,15,18H,1-3,8-9,13-14,16H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.934 g/mol  logS: -6.09472  SlogP: 5.24337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594575  Sterimol/B1: 2.26713  Sterimol/B2: 3.20766  Sterimol/B3: 4.41827
  Sterimol/B4: 9.91861  Sterimol/L: 18.3175 
 
 Surface and Volume Properties
  Accessible surface: 690.699  Positive charged surface: 413.621  Negative charged surface: 277.078  Volume: 387.875
  Hydrophobic surface: 620.634  Hydrophilic surface: 70.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.