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NCID-ZINC05368441

 MMsINC code: MMs02454796
Type: Neutral
Formula: C18H41N3
SMILES:   N(CCCC(NC(CCCN(CC)CC)C)C)(CC)CC
InChI:   InChI=1/C18H41N3/c1-7-20(8-2)15-11-13-17(5)19-18(6)14-12-16-21(9-3)10-4/h17-19H,7-16H2,1-6H3/t17-,18+

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Potential Energy
Epot(MMFF94)=28.2437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.547 g/mol  logS: -1.9236  SlogP: 3.597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211065  Sterimol/B1: 2.53805  Sterimol/B2: 5.43338  Sterimol/B3: 6.27785
  Sterimol/B4: 6.83624  Sterimol/L: 12.6997 
 
 Surface and Volume Properties
  Accessible surface: 599.633  Positive charged surface: 475.777  Negative charged surface: 123.855  Volume: 365.5
  Hydrophobic surface: 472.391  Hydrophilic surface: 127.242
 
 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


MMs02454797
NCID-ZINC05368441