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IBS-ZINC02101554

 MMsINC code: MMs01785140
Type: Neutral
Formula: C20H27N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C\C=C/C(=O)N3CCCCC3)C2)=CC=C1
InChI:   InChI=1/C20H27N3O2/c24-19(22-10-2-1-3-11-22)8-5-9-21-13-16-12-17(15-21)18-6-4-7-20(25)23(18)14-16/h4-8,16-17H,1-3,9-15H2/b8-5-/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=82.0878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -2.43985  SlogP: 1.7891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119361  Sterimol/B1: 2.44896  Sterimol/B2: 3.68773  Sterimol/B3: 4.81595
  Sterimol/B4: 7.75901  Sterimol/L: 15.8201 
 
 Surface and Volume Properties
  Accessible surface: 592.223  Positive charged surface: 446.44  Negative charged surface: 145.782  Volume: 339.5
  Hydrophobic surface: 519.923  Hydrophilic surface: 72.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01785141
IBS-ZINC02101554