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ASINEX-ZINC05000553

 MMsINC code: MMs00429641
Type: Neutral
Formula: C18H33N3O2
SMILES:   O1CCN(CC1)CCNCC(=O)NC1(C2CC(CC2)C1(C)C)C
InChI:   InChI=1/C18H33N3O2/c1-17(2)14-4-5-15(12-14)18(17,3)20-16(22)13-19-6-7-21-8-10-23-11-9-21/h14-15,19H,4-13H2,1-3H3,(H,20,22)/t14-,15+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=151.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.481 g/mol  logS: -2.02104  SlogP: 1.2392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670334  Sterimol/B1: 2.32404  Sterimol/B2: 3.31441  Sterimol/B3: 4.64839
  Sterimol/B4: 6.07074  Sterimol/L: 17.8368 
 
 Surface and Volume Properties
  Accessible surface: 594.093  Positive charged surface: 486.46  Negative charged surface: 107.633  Volume: 337.125
  Hydrophobic surface: 500.723  Hydrophilic surface: 93.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00429642
ASINEX-ZINC05000553