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CHEMDIV-ZINC06857898

 MMsINC code: MMs01047512
Type: Neutral
Formula: C23H21N3O3
SMILES:   O(CC)c1ccc(cc1)-c1nn2c(N=CC(C(OCC)=O)=C2c2ccccc2)c1
InChI:   InChI=1/C23H21N3O3/c1-3-28-18-12-10-16(11-13-18)20-14-21-24-15-19(23(27)29-4-2)22(26(21)25-20)17-8-6-5-7-9-17/h5-15H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=109.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -6.18888  SlogP: 4.30449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188274  Sterimol/B1: 3.37002  Sterimol/B2: 3.47955  Sterimol/B3: 4.55047
  Sterimol/B4: 6.7187  Sterimol/L: 21.7622 
 
 Surface and Volume Properties
  Accessible surface: 695.698  Positive charged surface: 448.256  Negative charged surface: 247.442  Volume: 375.125
  Hydrophobic surface: 573.623  Hydrophilic surface: 122.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.