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PHARMEK-ZINC00186862

 MMsINC code: MMs02617632
Type: Neutral
Formula: C22H21N3O
SMILES:   OC(CN1c2c(N(Cc3ccccc3)C1=N)cccc2)c1ccccc1
InChI:   InChI=1/C22H21N3O/c23-22-24(15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)25(22)16-21(26)18-11-5-2-6-12-18/h1-14,21,23,26H,15-16H2/b23-22-/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=94.6352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.43 g/mol  logS: -4.92859  SlogP: 4.54347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606815  Sterimol/B1: 2.25004  Sterimol/B2: 3.3693  Sterimol/B3: 5.16162
  Sterimol/B4: 8.07521  Sterimol/L: 16.9423 
 
 Surface and Volume Properties
  Accessible surface: 598.381  Positive charged surface: 341.206  Negative charged surface: 257.174  Volume: 347.625
  Hydrophobic surface: 521.73  Hydrophilic surface: 76.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.