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IBS-ZINC05163989

 MMsINC code: MMs01926492
Type: Neutral
Formula: C20H38N2O2
SMILES:   O(C(=O)C1C(CC(NCCCN(C)C)C=C1C)CCCCC)CC
InChI:   InChI=1/C20H38N2O2/c1-6-8-9-11-17-15-18(21-12-10-13-22(4)5)14-16(3)19(17)20(23)24-7-2/h14,17-19,21H,6-13,15H2,1-5H3/t17-,18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=40.0961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.536 g/mol  logS: -3.9137  SlogP: 3.6221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800057  Sterimol/B1: 2.56902  Sterimol/B2: 4.16095  Sterimol/B3: 4.2042
  Sterimol/B4: 10.5747  Sterimol/L: 18.0778 
 
 Surface and Volume Properties
  Accessible surface: 709.927  Positive charged surface: 589.847  Negative charged surface: 120.08  Volume: 380.375
  Hydrophobic surface: 618.718  Hydrophilic surface: 91.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01926493
IBS-ZINC05163989