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NCID-ZINC01555799

 MMsINC code: MMs02219414
Type: Neutral
Formula: C17H23Cl4N4+
SMILES:   Clc1cc2nc(nc(NCC[NH+](C(C)C)C(C)C)c2cc1)C(Cl)(Cl)Cl
InChI:   InChI=1/C17H22Cl4N4/c1-10(2)25(11(3)4)8-7-22-15-13-6-5-12(18)9-14(13)23-16(24-15)17(19,20)21/h5-6,9-11H,7-8H2,1-4H3,(H,22,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.211 g/mol  logS: -6.37191  SlogP: 4.535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796101  Sterimol/B1: 3.9195  Sterimol/B2: 4.1571  Sterimol/B3: 4.5895
  Sterimol/B4: 7.65968  Sterimol/L: 16.9973 
 
 Surface and Volume Properties
  Accessible surface: 660.138  Positive charged surface: 299.508  Negative charged surface: 354.771  Volume: 376.625
  Hydrophobic surface: 386.439  Hydrophilic surface: 273.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs02219415
NCID-ZINC01555799