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IBS-ZINC04834897

 MMsINC code: MMs01899889
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)=48.6411 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: 0.0496907  Sterimol/B1: 2.12146  Sterimol/B2: 2.73156  Sterimol/B3: 3.61039
  Sterimol/B4: 10.4712  Sterimol/L: 19.0867 
 
 Surface and Volume Properties
  Accessible surface: 654.24  Positive charged surface: 569.417  Negative charged surface: 84.8227  Volume: 354.375
  Hydrophobic surface: 585.103  Hydrophilic surface: 69.137
 
 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


MMs01899890
IBS-ZINC04834897