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PUBCHEM-ZINC05883510

 MMsINC code: MMs03427449
Type: Ionized
Formula: C18H24Cl2N7+
SMILES:   Clc1cc2nc([nH]c2cc1Cl)Nc1nc(cc(n1)NCC[NH+](CC)CC)C
InChI:   InChI=1/C18H23Cl2N7/c1-4-27(5-2)7-6-21-16-8-11(3)22-17(25-16)26-18-23-14-9-12(19)13(20)10-15(14)24-18/h8-10H,4-7H2,1-3H3,(H3,21,22,23,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.67563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.345 g/mol  logS: -5.94885  SlogP: 3.04832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278833  Sterimol/B1: 2.05055  Sterimol/B2: 2.78321  Sterimol/B3: 5.33421
  Sterimol/B4: 6.7223  Sterimol/L: 21.5459 
 
 Surface and Volume Properties
  Accessible surface: 702.681  Positive charged surface: 425.775  Negative charged surface: 276.905  Volume: 378.875
  Hydrophobic surface: 523.094  Hydrophilic surface: 179.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs03427448
PUBCHEM-ZINC05883510