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ASINEX-ZINC00727368

 MMsINC code: MMs00155403
Type: Neutral
Formula: C22H26ClN4+
SMILES:   Clc1ccc(cc1)C=1N(c2n(C=1)c1c(n2)cccc1)CCC[NH+](CC)CC
InChI:   InChI=1/C22H25ClN4/c1-3-25(4-2)14-7-15-26-21(17-10-12-18(23)13-11-17)16-27-20-9-6-5-8-19(20)24-22(26)27/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.931 g/mol  logS: -5.94658  SlogP: 3.7801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888084  Sterimol/B1: 2.49397  Sterimol/B2: 4.88052  Sterimol/B3: 6.29611
  Sterimol/B4: 8.35304  Sterimol/L: 16.3238 
 
 Surface and Volume Properties
  Accessible surface: 676.666  Positive charged surface: 411.605  Negative charged surface: 265.06  Volume: 385.875
  Hydrophobic surface: 580.21  Hydrophilic surface: 96.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs00155404
ASINEX-ZINC00727368