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CHEMSTAR-ZINC03110537

 MMsINC code: MMs01083484
Type: Neutral
Formula: C18H24N2O2
SMILES:   o1nc(cc1\C=C\c1ccc(OCCN(CC)CC)cc1)C
InChI:   InChI=1/C18H24N2O2/c1-4-20(5-2)12-13-21-17-9-6-16(7-10-17)8-11-18-14-15(3)19-22-18/h6-11,14H,4-5,12-13H2,1-3H3/b11-8+

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Potential Energy
Epot(MMFF94)=88.4569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -3.34751  SlogP: 3.87402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272594  Sterimol/B1: 2.2885  Sterimol/B2: 2.93654  Sterimol/B3: 4.01492
  Sterimol/B4: 6.78977  Sterimol/L: 20.487 
 
 Surface and Volume Properties
  Accessible surface: 616.386  Positive charged surface: 397.999  Negative charged surface: 218.387  Volume: 315.375
  Hydrophobic surface: 543.072  Hydrophilic surface: 73.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01083485
CHEMSTAR-ZINC03110537