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ENAMINE-ZINC06359814

 MMsINC code: MMs01662288
Type: Neutral
Formula: C21H22N2O4
SMILES:   o1cccc1Cn1c(C)c(cc1C)C(=O)CN1C(=O)C2C(CC=CC2)C1=O
InChI:   InChI=1/C21H22N2O4/c1-13-10-18(14(2)22(13)11-15-6-5-9-27-15)19(24)12-23-20(25)16-7-3-4-8-17(16)21(23)26/h3-6,9-10,16-17H,7-8,11-12H2,1-2H3/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=52.3727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -2.70746  SlogP: 3.14654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686074  Sterimol/B1: 2.48008  Sterimol/B2: 3.19486  Sterimol/B3: 4.89973
  Sterimol/B4: 7.7703  Sterimol/L: 18.0389 
 
 Surface and Volume Properties
  Accessible surface: 621.735  Positive charged surface: 365.459  Negative charged surface: 256.276  Volume: 350.5
  Hydrophobic surface: 475.826  Hydrophilic surface: 145.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.