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CHEMDIV-ZINC00112185

 MMsINC code: MMs00833425
Type: Neutral
Formula: C18H20ClN4+
SMILES:   Clc1ccc(cc1)-c1nc(NCC[NH+](C)C)c2c(n1)cccc2
InChI:   InChI=1/C18H19ClN4/c1-23(2)12-11-20-18-15-5-3-4-6-16(15)21-17(22-18)13-7-9-14(19)10-8-13/h3-10H,11-12H2,1-2H3,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.839 g/mol  logS: -5.53559  SlogP: 2.5066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270894  Sterimol/B1: 2.34857  Sterimol/B2: 4.01288  Sterimol/B3: 6.43602
  Sterimol/B4: 8.76072  Sterimol/L: 14.762 
 
 Surface and Volume Properties
  Accessible surface: 600.437  Positive charged surface: 373.667  Negative charged surface: 215.698  Volume: 326
  Hydrophobic surface: 497.604  Hydrophilic surface: 102.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00833426
CHEMDIV-ZINC00112185