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KEYORGANICS-ZINC01398174

 MMsINC code: MMs02104668
Type: Neutral
Formula: C21H24ClN4+
SMILES:   Clc1n(nc(-c2ccccc2)c1C[NH+]1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C21H23ClN4/c1-24-21(22)19(20(23-24)17-8-4-2-5-9-17)16-25-12-14-26(15-13-25)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.904 g/mol  logS: -4.87331  SlogP: 3.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114478  Sterimol/B1: 2.80526  Sterimol/B2: 3.5702  Sterimol/B3: 4.59628
  Sterimol/B4: 9.51687  Sterimol/L: 16.6209 
 
 Surface and Volume Properties
  Accessible surface: 630.64  Positive charged surface: 409.966  Negative charged surface: 220.673  Volume: 369
  Hydrophobic surface: 589.747  Hydrophilic surface: 40.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs02104669
KEYORGANICS-ZINC01398174