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PUBCHEM-ZINC05883022

 MMsINC code: MMs03427250
Type: Ionized
Formula: C19H26Cl2N7+
SMILES:   Clc1cc2nc([nH]c2cc1Cl)Nc1nc(cc(n1)NCC[NH+](CCCC)C)C
InChI:   InChI=1/C19H25Cl2N7/c1-4-5-7-28(3)8-6-22-17-9-12(2)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)=9.08421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.372 g/mol  logS: -6.33863  SlogP: 3.43842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179651  Sterimol/B1: 2.47804  Sterimol/B2: 4.06972  Sterimol/B3: 5.12649
  Sterimol/B4: 5.88438  Sterimol/L: 24.708 
 
 Surface and Volume Properties
  Accessible surface: 747.828  Positive charged surface: 479.905  Negative charged surface: 267.923  Volume: 396.625
  Hydrophobic surface: 560.237  Hydrophilic surface: 187.591
 
 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:


MMs03427249
PUBCHEM-ZINC05883022