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MAYBRIDGE-ZINC00105543

 MMsINC code: MMs02132436
Type: Neutral
Formula: C20H21N3O2
SMILES:   o1nc(-c2ccccc2)c(CNC(=O)Nc2cc(cc(c2)C)C)c1C
InChI:   InChI=1/C20H21N3O2/c1-13-9-14(2)11-17(10-13)22-20(24)21-12-18-15(3)25-23-19(18)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3,(H2,21,22,24)

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Potential Energy
Epot(MMFF94)=58.2422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -5.49885  SlogP: 4.85496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842259  Sterimol/B1: 2.31549  Sterimol/B2: 3.94973  Sterimol/B3: 5.94766
  Sterimol/B4: 8.08383  Sterimol/L: 15.8772 
 
 Surface and Volume Properties
  Accessible surface: 631.602  Positive charged surface: 364.045  Negative charged surface: 267.557  Volume: 333.75
  Hydrophobic surface: 544.451  Hydrophilic surface: 87.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.