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CHEMDIV-ZINC06806650

 MMsINC code: MMs01034101
Type: Neutral
Formula: C23H21N3O3
SMILES:   O(C)c1ccc(cc1)CC1(N=C2N(C=CC(=C2)C)C1=O)NC(=O)c1ccccc1
InChI:   InChI=1/C23H21N3O3/c1-16-12-13-26-20(14-16)24-23(22(26)28,15-17-8-10-19(29-2)11-9-17)25-21(27)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,25,27)/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=108.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -5.42185  SlogP: 3.07827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132072  Sterimol/B1: 3.05987  Sterimol/B2: 5.50146  Sterimol/B3: 5.65077
  Sterimol/B4: 6.8548  Sterimol/L: 15.5047 
 
 Surface and Volume Properties
  Accessible surface: 656.126  Positive charged surface: 387.609  Negative charged surface: 268.517  Volume: 372.625
  Hydrophobic surface: 583.655  Hydrophilic surface: 72.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.