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NIH-ZINC01325327

 MMsINC code: MMs02523337
Type: Neutral
Formula: C20H21N3O3
SMILES:   o1nc(nc1C(NC(=O)c1ccccc1)(C)C)Cc1ccccc1OC
InChI:   InChI=1/C20H21N3O3/c1-20(2,22-18(24)14-9-5-4-6-10-14)19-21-17(23-26-19)13-15-11-7-8-12-16(15)25-3/h4-12H,13H2,1-3H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=108.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.75165  SlogP: 3.64557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709974  Sterimol/B1: 2.71771  Sterimol/B2: 3.09038  Sterimol/B3: 5.03104
  Sterimol/B4: 7.50327  Sterimol/L: 17.3266 
 
 Surface and Volume Properties
  Accessible surface: 635.532  Positive charged surface: 397.488  Negative charged surface: 238.045  Volume: 341.25
  Hydrophobic surface: 545.906  Hydrophilic surface: 89.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.