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ASINEX-ZINC04861751

 MMsINC code: MMs00388386
Type: Ionized
Formula: C22H26ClN4O+
SMILES:   Clc1cc(NC(=O)C[NH+]2CCC(CC2)c2[nH]c3c(n2)cc(cc3)C)c(cc1)C
InChI:   InChI=1/C22H25ClN4O/c1-14-3-6-18-20(11-14)26-22(25-18)16-7-9-27(10-8-16)13-21(28)24-19-12-17(23)5-4-15(19)2/h3-6,11-12,16H,7-10,13H2,1-2H3,(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)=59.714 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: 0.0253262  Sterimol/B1: 2.8984  Sterimol/B2: 4.32428  Sterimol/B3: 4.55708
  Sterimol/B4: 6.18717  Sterimol/L: 21.7572 
 
 Surface and Volume Properties
  Accessible surface: 703.101  Positive charged surface: 434.078  Negative charged surface: 269.023  Volume: 388.75
  Hydrophobic surface: 615.841  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:


MMs00388385
ASINEX-ZINC04861751