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ENAMINE-ZINC04864131

 MMsINC code: MMs01558763
Type: Neutral
Formula: C17H21N3O
SMILES:   O\N=C\1/CC(Cc2[nH]nc(c/12)CCCC)c1ccccc1
InChI:   InChI=1/C17H21N3O/c1-2-3-9-14-17-15(19-18-14)10-13(11-16(17)20-21)12-7-5-4-6-8-12/h4-8,13,21H,2-3,9-11H2,1H3,(H,18,19)/b20-16+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=68.5202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.375 g/mol  logS: -3.40929  SlogP: 3.66054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831167  Sterimol/B1: 2.9403  Sterimol/B2: 3.80162  Sterimol/B3: 4.78505
  Sterimol/B4: 6.1141  Sterimol/L: 16.9295 
 
 Surface and Volume Properties
  Accessible surface: 546.811  Positive charged surface: 373.81  Negative charged surface: 173.001  Volume: 290.25
  Hydrophobic surface: 397.447  Hydrophilic surface: 149.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.