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ASINEX-ZINC04230806

 MMsINC code: MMs00320228
Type: Neutral
Formula: C20H25ClN5+
SMILES:   Clc1ccc(cc1)C[NH+](Cc1ccccc1)Cc1nnnn1C(C)(C)C
InChI:   InChI=1/C20H24ClN5/c1-20(2,3)26-19(22-23-24-26)15-25(13-16-7-5-4-6-8-16)14-17-9-11-18(21)12-10-17/h4-12H,13-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.908 g/mol  logS: -4.16007  SlogP: 3.9775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162649  Sterimol/B1: 3.20657  Sterimol/B2: 4.88387  Sterimol/B3: 5.40426
  Sterimol/B4: 5.96993  Sterimol/L: 16.8734 
 
 Surface and Volume Properties
  Accessible surface: 609.941  Positive charged surface: 339.729  Negative charged surface: 241.015  Volume: 371.875
  Hydrophobic surface: 537.299  Hydrophilic surface: 72.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs00320229
ASINEX-ZINC04230806