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CHEMDIV-ZINC06839382

 MMsINC code: MMs01045316
Type: Neutral
Formula: C22H26N2O2
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)N(CCC)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H26N2O2/c1-5-12-24(18-9-7-17(8-10-18)15(2)3)22(25)14-20-19-13-16(4)6-11-21(19)26-23-20/h6-11,13,15H,5,12,14H2,1-4H3

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Potential Energy
Epot(MMFF94)=89.9614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -6.46356  SlogP: 5.24529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113899  Sterimol/B1: 2.34923  Sterimol/B2: 3.34812  Sterimol/B3: 5.44238
  Sterimol/B4: 10.0349  Sterimol/L: 17.0325 
 
 Surface and Volume Properties
  Accessible surface: 659.135  Positive charged surface: 410.506  Negative charged surface: 245.329  Volume: 364.25
  Hydrophobic surface: 550.153  Hydrophilic surface: 108.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.