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IBS-ZINC04834896

 MMsINC code: MMs01899887
Type: Neutral
Formula: C18H36N2O2
SMILES:   O(C(=O)CC1CCC(NCCCN(C)C)C1CCCCC)C
InChI:   InChI=1/C18H36N2O2/c1-5-6-7-9-16-15(14-18(21)22-4)10-11-17(16)19-12-8-13-20(2)3/h15-17,19H,5-14H2,1-4H3/t15-,16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=43.3308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.498 g/mol  logS: -2.84036  SlogP: 3.0659  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0497098  Sterimol/B1: 2.04024  Sterimol/B2: 3.08955  Sterimol/B3: 3.38904
  Sterimol/B4: 11.1643  Sterimol/L: 18.5852 
 
 Surface and Volume Properties
  Accessible surface: 666.316  Positive charged surface: 580.489  Negative charged surface: 85.8264  Volume: 351.625
  Hydrophobic surface: 598.103  Hydrophilic surface: 68.213
 
 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


MMs01899888
IBS-ZINC04834896