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PUBCHEM-ZINC05883481

 MMsINC code: MMs03427434
Type: Ionized
Formula: C19H26Cl2N7+
SMILES:   Clc1cc2nc([nH]c2cc1Cl)Nc1nc(cc(n1)NCCC[NH+](CC)CC)C
InChI:   InChI=1/C19H25Cl2N7/c1-4-28(5-2)8-6-7-22-17-9-12(3)23-18(26-17)27-19-24-15-10-13(20)14(21)11-16(15)25-19/h9-11H,4-8H2,1-3H3,(H3,22,23,24,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.51932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.372 g/mol  logS: -6.15062  SlogP: 3.43842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282873  Sterimol/B1: 1.99733  Sterimol/B2: 4.9833  Sterimol/B3: 5.25965
  Sterimol/B4: 5.70484  Sterimol/L: 22.3683 
 
 Surface and Volume Properties
  Accessible surface: 744.502  Positive charged surface: 461.523  Negative charged surface: 282.979  Volume: 398.25
  Hydrophobic surface: 556.13  Hydrophilic surface: 188.372
 
 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:


MMs03427433
PUBCHEM-ZINC05883481