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NCID-ZINC01692156

 MMsINC code: MMs02323973
Type: Neutral
Formula: C16H27Cl3N6+2
SMILES:   Clc1nc(nc(N2CC[NH+](CC2)CCCl)c1)N1CC[NH+](CC1)CCCl
InChI:   InChI=1/C16H25Cl3N6/c17-1-3-22-5-9-24(10-6-22)15-13-14(19)20-16(21-15)25-11-7-23(4-2-18)8-12-25/h13H,1-12H2/p+2

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Potential Energy
Epot(MMFF94)=91.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.793 g/mol  logS: -3.67635  SlogP: -0.9826  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0347116  Sterimol/B1: 3.11143  Sterimol/B2: 3.59712  Sterimol/B3: 4.34034
  Sterimol/B4: 7.77746  Sterimol/L: 20.5401 
 
 Surface and Volume Properties
  Accessible surface: 681.874  Positive charged surface: 446.699  Negative charged surface: 235.175  Volume: 373.375
  Hydrophobic surface: 434.168  Hydrophilic surface: 247.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02323974
NCID-ZINC01692156