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PUBCHEM-ZINC05729931

 MMsINC code: MMs03362069
Type: Neutral
Formula: C18H33N3O2
SMILES:   O=C(N1CC(N(CC1)C(=O)CCC1CCCC1)C)C(N)C(C)C
InChI:   InChI=1/C18H33N3O2/c1-13(2)17(19)18(23)20-10-11-21(14(3)12-20)16(22)9-8-15-6-4-5-7-15/h13-15,17H,4-12,19H2,1-3H3/t14-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=113.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.481 g/mol  logS: -3.30505  SlogP: 1.9994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640192  Sterimol/B1: 2.3284  Sterimol/B2: 3.78337  Sterimol/B3: 4.06818
  Sterimol/B4: 8.31818  Sterimol/L: 17.2341 
 
 Surface and Volume Properties
  Accessible surface: 607.086  Positive charged surface: 476.979  Negative charged surface: 130.107  Volume: 342.375
  Hydrophobic surface: 461.009  Hydrophilic surface: 146.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs03362070
PUBCHEM-ZINC05729931