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ASINEX-ZINC04161207

 MMsINC code: MMs00312444
Type: Neutral
Formula: C24H24ClN3O2
SMILES:   Clc1ccc(N(C(=O)c2[nH]c(cc2)-c2ccccc2)CC(=O)NC2CCCC2)cc1
InChI:   InChI=1/C24H24ClN3O2/c25-18-10-12-20(13-11-18)28(16-23(29)26-19-8-4-5-9-19)24(30)22-15-14-21(27-22)17-6-2-1-3-7-17/h1-3,6-7,10-15,19,27H,4-5,8-9,16H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.928 g/mol  logS: -6.10298  SlogP: 5.0407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702998  Sterimol/B1: 2.39165  Sterimol/B2: 4.57791  Sterimol/B3: 4.84852
  Sterimol/B4: 7.48839  Sterimol/L: 17.9715 
 
 Surface and Volume Properties
  Accessible surface: 643.76  Positive charged surface: 334.494  Negative charged surface: 309.266  Volume: 399.75
  Hydrophobic surface: 578.482  Hydrophilic surface: 65.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.