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ASINEX-ZINC04966435

 MMsINC code: MMs00415189
Type: Neutral
Formula: C22H25ClN4O
SMILES:   Clc1cc(NC(=O)CN2CCC(CC2)c2[nH]c3cc(C)c(cc3n2)C)ccc1
InChI:   InChI=1/C22H25ClN4O/c1-14-10-19-20(11-15(14)2)26-22(25-19)16-6-8-27(9-7-16)13-21(28)24-18-5-3-4-17(23)12-18/h3-5,10-12,16H,6-9,13H2,1-2H3,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.922 g/mol  logS: -5.67482  SlogP: 4.65124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249677  Sterimol/B1: 2.68202  Sterimol/B2: 2.85268  Sterimol/B3: 4.14699
  Sterimol/B4: 7.24378  Sterimol/L: 22.0638 
 
 Surface and Volume Properties
  Accessible surface: 697.971  Positive charged surface: 427.348  Negative charged surface: 270.622  Volume: 381.25
  Hydrophobic surface: 621.959  Hydrophilic surface: 76.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00415190
ASINEX-ZINC04966435