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CHEMDIV-ZINC00426640

 MMsINC code: MMs00851724
Type: Neutral
Formula: C18H20N2O3
SMILES:   o1nc(c2CCc3cc(OC)ccc3-c12)C(=O)NC1CCCC1
InChI:   InChI=1/C18H20N2O3/c1-22-13-7-9-14-11(10-13)6-8-15-16(20-23-17(14)15)18(21)19-12-4-2-3-5-12/h7,9-10,12H,2-6,8H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=81.7285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -4.26411  SlogP: 3.12114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299537  Sterimol/B1: 3.15898  Sterimol/B2: 3.23286  Sterimol/B3: 3.73755
  Sterimol/B4: 5.17916  Sterimol/L: 19.2023 
 
 Surface and Volume Properties
  Accessible surface: 573.089  Positive charged surface: 411.383  Negative charged surface: 161.706  Volume: 300.375
  Hydrophobic surface: 496.408  Hydrophilic surface: 76.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.