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IFLAB-ZINC03911875

 MMsINC code: MMs02006913
Type: Neutral
Formula: C22H24N2O2
SMILES:   Oc1nc2c(cc1CCNC(=O)c1cc(cc(c1)C)C)ccc(C)c2C
InChI:   InChI=1/C22H24N2O2/c1-13-9-14(2)11-19(10-13)21(25)23-8-7-18-12-17-6-5-15(3)16(4)20(17)24-22(18)26/h5-6,9-12H,7-8H2,1-4H3,(H,23,25)(H,24,26)

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Potential Energy
Epot(MMFF94)=81.9367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -5.48046  SlogP: 4.14655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479693  Sterimol/B1: 3.31143  Sterimol/B2: 3.96728  Sterimol/B3: 4.94492
  Sterimol/B4: 4.95108  Sterimol/L: 20.0779 
 
 Surface and Volume Properties
  Accessible surface: 652.368  Positive charged surface: 396.315  Negative charged surface: 251.081  Volume: 357.375
  Hydrophobic surface: 546.111  Hydrophilic surface: 106.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.