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IBS-ZINC05345758

 MMsINC code: MMs01941486
Type: Neutral
Formula: C22H19N3O3
SMILES:   o1cccc1C1C2=C(Oc3c1ccc1c3cccc1)N=CN(CCCO)C2=N
InChI:   InChI=1/C22H19N3O3/c23-21-19-18(17-7-3-12-27-17)16-9-8-14-5-1-2-6-15(14)20(16)28-22(19)24-13-25(21)10-4-11-26/h1-3,5-9,12-13,18,23,26H,4,10-11H2/b23-21+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=73.5046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -6.64194  SlogP: 3.87227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460595  Sterimol/B1: 3.50005  Sterimol/B2: 3.5631  Sterimol/B3: 3.65306
  Sterimol/B4: 8.40899  Sterimol/L: 18.2057 
 
 Surface and Volume Properties
  Accessible surface: 610.543  Positive charged surface: 378.499  Negative charged surface: 220.675  Volume: 348.875
  Hydrophobic surface: 476.184  Hydrophilic surface: 134.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.