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ASINEX-ZINC00888772

 MMsINC code: MMs00208992
Type: Neutral
Formula: C20H26ClN4+
SMILES:   ClC=1C=Cc2[nH+]c(-c3ccc(N(C)C)cc3)c(n2C=1)NCCC(C)C
InChI:   InChI=1/C20H25ClN4/c1-14(2)11-12-22-20-19(15-5-8-17(9-6-15)24(3)4)23-18-10-7-16(21)13-25(18)20/h5-10,13-14,22H,11-12H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.909 g/mol  logS: -5.41189  SlogP: 4.6661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436984  Sterimol/B1: 2.01857  Sterimol/B2: 2.74723  Sterimol/B3: 3.78486
  Sterimol/B4: 11.6944  Sterimol/L: 16.3118 
 
 Surface and Volume Properties
  Accessible surface: 654.612  Positive charged surface: 462.206  Negative charged surface: 192.406  Volume: 365.625
  Hydrophobic surface: 554.694  Hydrophilic surface: 99.918
 
 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


MMs00208993
ASINEX-ZINC00888772