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NCID-ZINC04691966

 MMsINC code: MMs02393591
Type: Neutral
Formula: C17H36ClN7+2
SMILES:   Clc1nc(nc(n1)NCCC[NH+](CC)CC)NCCC[NH+](CC)CC
InChI:   InChI=1/C17H34ClN7/c1-5-24(6-2)13-9-11-19-16-21-15(18)22-17(23-16)20-12-10-14-25(7-3)8-4/h5-14H2,1-4H3,(H2,19,20,21,22,23)/p+2

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Potential Energy
Epot(MMFF94)=-52.6365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.977 g/mol  logS: -4.04201  SlogP: -0.0216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032244  Sterimol/B1: 2.23535  Sterimol/B2: 2.85651  Sterimol/B3: 6.31295
  Sterimol/B4: 7.91453  Sterimol/L: 23.4545 
 
 Surface and Volume Properties
  Accessible surface: 748.913  Positive charged surface: 564.348  Negative charged surface: 184.565  Volume: 395.5
  Hydrophobic surface: 517.332  Hydrophilic surface: 231.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs02393592
NCID-ZINC04691966