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PUBCHEM-ZINC05896422

 MMsINC code: MMs03433735
Type: Neutral
Formula: C18H31N6O4+
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CCN(CC3)CC)N(C1=2)CC(O)COC(C)C)C
InChI:   InChI=1/C18H30N6O4/c1-5-22-6-8-23(9-7-22)17-19-15-14(16(26)20-18(27)21(15)4)24(17)10-13(25)11-28-12(2)3/h12-13,25H,5-11H2,1-4H3,(H,20,26,27)/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=64.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.484 g/mol  logS: -1.71686  SlogP: -1.2678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100538  Sterimol/B1: 2.36045  Sterimol/B2: 2.48614  Sterimol/B3: 4.5382
  Sterimol/B4: 13.4514  Sterimol/L: 15.0635 
 
 Surface and Volume Properties
  Accessible surface: 673.39  Positive charged surface: 534.026  Negative charged surface: 139.364  Volume: 378.625
  Hydrophobic surface: 439.978  Hydrophilic surface: 233.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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


MMs03433736
PUBCHEM-ZINC05896422