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IBS-ZINC04084480

 MMsINC code: MMs01879186
Type: Neutral
Formula: C19H38N2O2
SMILES:   O1CCC(CC1(C)C)C(CCC(C)C)CC(=O)NCCN(C)C
InChI:   InChI=1/C19H38N2O2/c1-15(2)7-8-16(13-18(22)20-10-11-21(5)6)17-9-12-23-19(3,4)14-17/h15-17H,7-14H2,1-6H3,(H,20,22)/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=79.5145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.525 g/mol  logS: -3.74656  SlogP: 3.3119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089545  Sterimol/B1: 2.38296  Sterimol/B2: 4.21617  Sterimol/B3: 4.24439
  Sterimol/B4: 9.41723  Sterimol/L: 17.1412 
 
 Surface and Volume Properties
  Accessible surface: 652.862  Positive charged surface: 539.195  Negative charged surface: 113.667  Volume: 366.625
  Hydrophobic surface: 530.465  Hydrophilic surface: 122.397
 
 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


MMs01879187
IBS-ZINC04084480