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ASINEX-ZINC00413727

 MMsINC code: MMs00130219
Type: Neutral
Formula: C18H22ClN4+
SMILES:   ClC=1C=Cc2[nH+]c(-c3ccc(N(C)C)cc3)c(n2C=1)NC(C)C
InChI:   InChI=1/C18H21ClN4/c1-12(2)20-18-17(13-5-8-15(9-6-13)22(3)4)21-16-10-7-14(19)11-23(16)18/h5-12,20H,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.855 g/mol  logS: -4.50689  SlogP: 4.0284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523706  Sterimol/B1: 2.16147  Sterimol/B2: 2.56984  Sterimol/B3: 4.52805
  Sterimol/B4: 8.58318  Sterimol/L: 17.2077 
 
 Surface and Volume Properties
  Accessible surface: 599.261  Positive charged surface: 404.832  Negative charged surface: 194.429  Volume: 332.125
  Hydrophobic surface: 502.745  Hydrophilic surface: 96.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00130220
ASINEX-ZINC00413727