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VITASM-ZINC04663470

 MMsINC code: MMs03954420
Type: Neutral
Formula: C21H21N3O2
SMILES:   Oc1c2c(ccc1/C(=N\NC(=O)c1ccc(N(C)C)cc1)/C)cccc2
InChI:   InChI=1/C21H21N3O2/c1-14(18-13-10-15-6-4-5-7-19(15)20(18)25)22-23-21(26)16-8-11-17(12-9-16)24(2)3/h4-13,25H,1-3H3,(H,23,26)/b22-14+

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Potential Energy
Epot(MMFF94)=147.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -5.28765  SlogP: 3.7654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00408447  Sterimol/B1: 2.14723  Sterimol/B2: 2.51917  Sterimol/B3: 2.54337
  Sterimol/B4: 7.00046  Sterimol/L: 20.5906 
 
 Surface and Volume Properties
  Accessible surface: 624.154  Positive charged surface: 395.641  Negative charged surface: 217.892  Volume: 345.25
  Hydrophobic surface: 544.077  Hydrophilic surface: 80.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.