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IBS-ZINC05164941

 MMsINC code: MMs01927278
Type: Neutral
Formula: C18H33N7O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCCCN(CC)CC)N1CC(CC(C1)C)C
InChI:   InChI=1/C18H33N7O2/c1-5-23(6-2)9-7-8-20-18-21-16(19)15(25(26)27)17(22-18)24-11-13(3)10-14(4)12-24/h13-14H,5-12H2,1-4H3,(H3,19,20,21,22)/t13-,14+

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Potential Energy
Epot(MMFF94)=61.6516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.509 g/mol  logS: -3.65875  SlogP: 2.5931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816032  Sterimol/B1: 2.18068  Sterimol/B2: 3.97071  Sterimol/B3: 5.63908
  Sterimol/B4: 8.98457  Sterimol/L: 17.4929 
 
 Surface and Volume Properties
  Accessible surface: 711.028  Positive charged surface: 530.541  Negative charged surface: 180.488  Volume: 379
  Hydrophobic surface: 439.675  Hydrophilic surface: 271.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01927279
IBS-ZINC05164941