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ENAMINE-ZINC07155836

 MMsINC code: MMs01723226
Type: Neutral
Formula: C21H39N3O
SMILES:   O=C(N(C1CCCCC1)C1CCCCC1)CNCC1N(CCC1)CC
InChI:   InChI=1/C21H39N3O/c1-2-23-15-9-14-20(23)16-22-17-21(25)24(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h18-20,22H,2-17H2,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=134.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.563 g/mol  logS: -3.14382  SlogP: 3.5543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120075  Sterimol/B1: 2.67474  Sterimol/B2: 2.89456  Sterimol/B3: 4.93339
  Sterimol/B4: 9.78975  Sterimol/L: 15.6988 
 
 Surface and Volume Properties
  Accessible surface: 648.168  Positive charged surface: 533.312  Negative charged surface: 114.856  Volume: 381.125
  Hydrophobic surface: 605.637  Hydrophilic surface: 42.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01723227
ENAMINE-ZINC07155836