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IBS-ZINC04992910

 MMsINC code: MMs01910494
Type: Neutral
Formula: C20H18N2O2
SMILES:   O(C)c1ccc(cc1)C1CC(=O)c2c(n(nc2)-c2ccccc2)C1
InChI:   InChI=1/C20H18N2O2/c1-24-17-9-7-14(8-10-17)15-11-19-18(20(23)12-15)13-21-22(19)16-5-3-2-4-6-16/h2-10,13,15H,11-12H2,1H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=98.4496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.376 g/mol  logS: -3.81672  SlogP: 3.79357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812991  Sterimol/B1: 2.44562  Sterimol/B2: 3.99598  Sterimol/B3: 4.78613
  Sterimol/B4: 8.12242  Sterimol/L: 15.9156 
 
 Surface and Volume Properties
  Accessible surface: 569.672  Positive charged surface: 352.176  Negative charged surface: 217.497  Volume: 312.125
  Hydrophobic surface: 497.904  Hydrophilic surface: 71.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.