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IBS-ZINC04026707

 MMsINC code: MMs01875051
Type: Neutral
Formula: C22H39NO2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C)CNCCO
InChI:   InChI=1/C22H39NO2/c1-20-10-4-3-5-16(20)6-7-17-18(20)8-11-21(2)19(17)9-12-22(21,25)15-23-13-14-24/h16-19,23-25H,3-15H2,1-2H3/t16-,17+,18-,19-,20+,21+,22-/m1/s1

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Potential Energy
Epot(MMFF94)=145.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.559 g/mol  logS: -6.18838  SlogP: 3.7322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231899  Sterimol/B1: 3.21526  Sterimol/B2: 4.83414  Sterimol/B3: 5.28763
  Sterimol/B4: 6.22372  Sterimol/L: 13.4401 
 
 Surface and Volume Properties
  Accessible surface: 591.001  Positive charged surface: 473.073  Negative charged surface: 117.928  Volume: 369.875
  Hydrophobic surface: 477.986  Hydrophilic surface: 113.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs01875052
IBS-ZINC04026707