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CHEMBLOCK-ZINC00106471

 MMsINC code: MMs00498432
Type: Neutral
Formula: C21H23N3O
SMILES:   O=C(n1nc(C)c(-c2ccccc2)c1N)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H23N3O/c1-14-18(15-8-6-5-7-9-15)19(22)24(23-14)20(25)16-10-12-17(13-11-16)21(2,3)4/h5-13H,22H2,1-4H3

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Potential Energy
Epot(MMFF94)=141.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.435 g/mol  logS: -6.66163  SlogP: 4.42672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383165  Sterimol/B1: 2.10454  Sterimol/B2: 3.18952  Sterimol/B3: 4.00608
  Sterimol/B4: 7.12188  Sterimol/L: 18.5667 
 
 Surface and Volume Properties
  Accessible surface: 600.822  Positive charged surface: 361.904  Negative charged surface: 238.918  Volume: 341.5
  Hydrophobic surface: 470.522  Hydrophilic surface: 130.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.