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ASINEX-ZINC04966435

 MMsINC code: MMs00415190
Type: Ionized
Formula: C22H26ClN4O+
SMILES:   Clc1cc(NC(=O)C[NH+]2CCC(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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.93 g/mol  logS: -5.65043  SlogP: 3.23414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268056  Sterimol/B1: 2.81778  Sterimol/B2: 3.21993  Sterimol/B3: 3.97869
  Sterimol/B4: 6.89616  Sterimol/L: 22.8935 
 
 Surface and Volume Properties
  Accessible surface: 706.875  Positive charged surface: 432.974  Negative charged surface: 273.901  Volume: 387.5
  Hydrophobic surface: 609.832  Hydrophilic surface: 97.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00415189
ASINEX-ZINC04966435