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MAYBRIDGE-ZINC00165560

 MMsINC code: MMs02145021
Type: Neutral
Formula: C22H21N3O
SMILES:   O=C1n2nc(cc2NC(=C1)c1ccccc1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H21N3O/c1-22(2,3)17-11-9-16(10-12-17)19-13-20-23-18(14-21(26)25(20)24-19)15-7-5-4-6-8-15/h4-14,23H,1-3H3

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Potential Energy
Epot(MMFF94)=128.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.43 g/mol  logS: -7.11283  SlogP: 4.9544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148761  Sterimol/B1: 2.37516  Sterimol/B2: 4.86918  Sterimol/B3: 4.87406
  Sterimol/B4: 4.93565  Sterimol/L: 19.8638 
 
 Surface and Volume Properties
  Accessible surface: 612.844  Positive charged surface: 331.589  Negative charged surface: 281.255  Volume: 346.875
  Hydrophobic surface: 478.413  Hydrophilic surface: 134.431
 
 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.