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ASINEX-ZINC04618611

 MMsINC code: MMs00356532
Type: Neutral
Formula: C18H20ClN4+
SMILES:   Clc1ccc(N2CCN(CC2)c2[nH+]c(cc(C)c2C#N)C)cc1
InChI:   InChI=1/C18H19ClN4/c1-13-11-14(2)21-18(17(13)12-20)23-9-7-22(8-10-23)16-5-3-15(19)4-6-16/h3-6,11H,7-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.839 g/mol  logS: -4.08414  SlogP: 2.96922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752118  Sterimol/B1: 2.97361  Sterimol/B2: 3.21144  Sterimol/B3: 4.1776
  Sterimol/B4: 7.20384  Sterimol/L: 17.5798 
 
 Surface and Volume Properties
  Accessible surface: 583.113  Positive charged surface: 354.137  Negative charged surface: 228.976  Volume: 324.375
  Hydrophobic surface: 494.819  Hydrophilic surface: 88.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00356533
ASINEX-ZINC04618611