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CHEMDIV-ZINC04918718

 MMsINC code: MMs00967027
Type: Neutral
Formula: C23H20N2O3
SMILES:   O=C1N(c2ccccc2C)C(Nc2ccc(cc2)C(OC)=O)c2c1cccc2
InChI:   InChI=1/C23H20N2O3/c1-15-7-3-6-10-20(15)25-21(18-8-4-5-9-19(18)22(25)26)24-17-13-11-16(12-14-17)23(27)28-2/h3-14,21,24H,1-2H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=122.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.424 g/mol  logS: -5.38501  SlogP: 4.64822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139876  Sterimol/B1: 2.23377  Sterimol/B2: 4.6696  Sterimol/B3: 6.12105
  Sterimol/B4: 7.52553  Sterimol/L: 16.8036 
 
 Surface and Volume Properties
  Accessible surface: 631.228  Positive charged surface: 381.619  Negative charged surface: 249.609  Volume: 360.125
  Hydrophobic surface: 550.117  Hydrophilic surface: 81.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.