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NCID-ZINC04353495

 MMsINC code: MMs02383839
Type: Neutral
Formula: C17H34N8+2
SMILES:   [NH+](CCNc1nc(nc2[nH]ncc12)NCC[NH+](CC)CC)(CC)CC
InChI:   InChI=1/C17H32N8/c1-5-24(6-2)11-9-18-15-14-13-20-23-16(14)22-17(21-15)19-10-12-25(7-3)8-4/h13H,5-12H2,1-4H3,(H3,18,19,20,21,22,23)/p+2

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Potential Energy
Epot(MMFF94)=37.8563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.515 g/mol  logS: -2.89672  SlogP: -0.9739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447823  Sterimol/B1: 3.38373  Sterimol/B2: 3.71161  Sterimol/B3: 5.3278
  Sterimol/B4: 8.15186  Sterimol/L: 18.4405 
 
 Surface and Volume Properties
  Accessible surface: 698.654  Positive charged surface: 571.095  Negative charged surface: 122.188  Volume: 377.625
  Hydrophobic surface: 443.733  Hydrophilic surface: 254.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs02383840
NCID-ZINC04353495