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CHEMBLOCK-ZINC02026564

 MMsINC code: MMs00529248
Type: Ionized
Formula: C15H20ClN4O2+
SMILES:   Clc1nc(N2CC[NH+](CC2)C)c2cc(OC)c(OC)cc2n1
InChI:   InChI=1/C15H19ClN4O2/c1-19-4-6-20(7-5-19)14-10-8-12(21-2)13(22-3)9-11(10)17-15(16)18-14/h8-9H,4-7H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.804 g/mol  logS: -3.83222  SlogP: 0.6351  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.058897  Sterimol/B1: 3.01476  Sterimol/B2: 3.81722  Sterimol/B3: 4.70867
  Sterimol/B4: 8.49307  Sterimol/L: 15.5616 
 
 Surface and Volume Properties
  Accessible surface: 558.899  Positive charged surface: 427.025  Negative charged surface: 126.469  Volume: 300.125
  Hydrophobic surface: 451.008  Hydrophilic surface: 107.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00529247
CHEMBLOCK-ZINC02026564