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IBS-ZINC02333256

 MMsINC code: MMs01835077
Type: Neutral
Formula: C18H22N2O2
SMILES:   OC(Cc1ccccc1)(Cc1ccccc1)C(=O)NNCC
InChI:   InChI=1/C18H22N2O2/c1-2-19-20-17(21)18(22,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12,19,22H,2,13-14H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=91.7239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -3.24381  SlogP: 1.84354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121486  Sterimol/B1: 2.57027  Sterimol/B2: 3.67173  Sterimol/B3: 3.83733
  Sterimol/B4: 6.97376  Sterimol/L: 15.6116 
 
 Surface and Volume Properties
  Accessible surface: 547.811  Positive charged surface: 344.705  Negative charged surface: 203.107  Volume: 307.25
  Hydrophobic surface: 457.592  Hydrophilic surface: 90.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.