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IBS-ZINC06759962

 MMsINC code: MMs01970349
Type: Neutral
Formula: C21H21ClN7+
SMILES:   Clc1ccc(cc1)Cn1ncc2c1ncnc2N1CCN(CC1)c1[nH+]cccc1
InChI:   InChI=1/C21H20ClN7/c22-17-6-4-16(5-7-17)14-29-21-18(13-26-29)20(24-15-25-21)28-11-9-27(10-12-28)19-3-1-2-8-23-19/h1-8,13,15H,9-12,14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.901 g/mol  logS: -4.86915  SlogP: 2.9351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099168  Sterimol/B1: 3.07405  Sterimol/B2: 5.00704  Sterimol/B3: 5.19287
  Sterimol/B4: 5.28369  Sterimol/L: 19.14 
 
 Surface and Volume Properties
  Accessible surface: 666.977  Positive charged surface: 458.792  Negative charged surface: 203.404  Volume: 381.125
  Hydrophobic surface: 529.276  Hydrophilic surface: 137.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01970350
IBS-ZINC06759962