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ASINEX-ZINC04861753

 MMsINC code: MMs00388390
Type: Ionized
Formula: C22H26ClN4O+
SMILES:   Clc1cccc(NC(=O)C[NH+]2CCC(CC2)c2[nH]c3c(n2)cc(cc3)C)c1C
InChI:   InChI=1/C22H25ClN4O/c1-14-6-7-19-20(12-14)26-22(25-19)16-8-10-27(11-9-16)13-21(28)24-18-5-3-4-17(23)15(18)2/h3-7,12,16H,8-11,13H2,1-2H3,(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)=63.9546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.93 g/mol  logS: -5.33698  SlogP: 3.23414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269781  Sterimol/B1: 2.71634  Sterimol/B2: 4.42245  Sterimol/B3: 4.60844
  Sterimol/B4: 5.02758  Sterimol/L: 22.8693 
 
 Surface and Volume Properties
  Accessible surface: 700.599  Positive charged surface: 432.533  Negative charged surface: 268.066  Volume: 387.875
  Hydrophobic surface: 613.339  Hydrophilic surface: 87.26
 
 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:


MMs00388389
ASINEX-ZINC04861753