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CHEMDIV-ZINC06837842

 MMsINC code: MMs01045241
Type: Neutral
Formula: C22H25N3O2
SMILES:   o1nc(c2c1cccc2)CC(=O)N1CCCN(C1)Cc1cc(ccc1C)C
InChI:   InChI=1/C22H25N3O2/c1-16-8-9-17(2)18(12-16)14-24-10-5-11-25(15-24)22(26)13-20-19-6-3-4-7-21(19)27-23-20/h3-4,6-9,12H,5,10-11,13-15H2,1-2H3

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Potential Energy
Epot(MMFF94)=58.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -4.80218  SlogP: 3.94551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213874  Sterimol/B1: 2.235  Sterimol/B2: 2.42717  Sterimol/B3: 6.92624
  Sterimol/B4: 9.62262  Sterimol/L: 13.6479 
 
 Surface and Volume Properties
  Accessible surface: 646.09  Positive charged surface: 408.029  Negative charged surface: 234.788  Volume: 365.75
  Hydrophobic surface: 585.946  Hydrophilic surface: 60.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.