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CHEMDIV-ZINC06839462

 MMsINC code: MMs01045354
Type: Neutral
Formula: C20H22N2O2
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)N(CC)c1ccccc1CC
InChI:   InChI=1/C20H22N2O2/c1-4-15-8-6-7-9-18(15)22(5-2)20(23)13-17-16-12-14(3)10-11-19(16)24-21-17/h6-12H,4-5,13H2,1-3H3

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Potential Energy
Epot(MMFF94)=89.2634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -5.43312  SlogP: 4.29416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155994  Sterimol/B1: 2.26184  Sterimol/B2: 3.64586  Sterimol/B3: 4.47531
  Sterimol/B4: 7.28079  Sterimol/L: 14.4797 
 
 Surface and Volume Properties
  Accessible surface: 563.397  Positive charged surface: 327.978  Negative charged surface: 231.974  Volume: 331.25
  Hydrophobic surface: 486.929  Hydrophilic surface: 76.468
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.