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CHEMBLOCK-ZINC00141329

 MMsINC code: MMs00501695
Type: Ionized
Formula: C18H25ClN3O2+
SMILES:   Clc1n(nc(C)c1C1[NH2+]CCc2c1cc(OCC)c(OCC)c2)C
InChI:   InChI=1/C18H24ClN3O2/c1-5-23-14-9-12-7-8-20-17(13(12)10-15(14)24-6-2)16-11(3)21-22(4)18(16)19/h9-10,17,20H,5-8H2,1-4H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.87 g/mol  logS: -3.49693  SlogP: 2.84289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195674  Sterimol/B1: 4.13993  Sterimol/B2: 4.79296  Sterimol/B3: 5.74358
  Sterimol/B4: 7.04351  Sterimol/L: 14.4319 
 
 Surface and Volume Properties
  Accessible surface: 619.676  Positive charged surface: 462.147  Negative charged surface: 157.529  Volume: 343
  Hydrophobic surface: 519.679  Hydrophilic surface: 99.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00501694
CHEMBLOCK-ZINC00141329