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ASINEX-ZINC00815427

 MMsINC code: MMs00178390
Type: Neutral
Formula: C18H20ClN4+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=CN=C2)c1NC1CCCCC1
InChI:   InChI=1/C18H19ClN4/c19-14-8-6-13(7-9-14)17-18(21-15-4-2-1-3-5-15)23-11-10-20-12-16(23)22-17/h6-12,15,21H,1-5H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.839 g/mol  logS: -4.68791  SlogP: 4.2279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114307  Sterimol/B1: 2.36385  Sterimol/B2: 4.68935  Sterimol/B3: 4.6971
  Sterimol/B4: 8.10955  Sterimol/L: 14.526 
 
 Surface and Volume Properties
  Accessible surface: 573.239  Positive charged surface: 396.454  Negative charged surface: 176.786  Volume: 317
  Hydrophobic surface: 474.964  Hydrophilic surface: 98.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00178391
ASINEX-ZINC00815427