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PUBCHEM-ZINC05686564

 MMsINC code: MMs03348088
Type: Neutral
Formula: C18H34N4O2
SMILES:   O=C(N1CC(N(CC1)C(=O)NC1CCCCC1)C)C(N)C(CC)C
InChI:   InChI=1/C18H34N4O2/c1-4-13(2)16(19)17(23)21-10-11-22(14(3)12-21)18(24)20-15-8-6-5-7-9-15/h13-16H,4-12,19H2,1-3H3,(H,20,24)/t13-,14+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=63.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.496 g/mol  logS: -2.44944  SlogP: 1.9348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738762  Sterimol/B1: 2.18271  Sterimol/B2: 3.76538  Sterimol/B3: 3.78428
  Sterimol/B4: 8.78799  Sterimol/L: 17.054 
 
 Surface and Volume Properties
  Accessible surface: 615.684  Positive charged surface: 472.66  Negative charged surface: 143.024  Volume: 352.875
  Hydrophobic surface: 460.958  Hydrophilic surface: 154.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03348089
PUBCHEM-ZINC05686564