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ENAMINE-ZINC05701609

 MMsINC code: MMs01635611
Type: Neutral
Formula: C24H21N3O2
SMILES:   O(C)c1ccc(cc1NC(=O)c1cn(nc1-c1ccccc1)-c1ccccc1)C
InChI:   InChI=1/C24H21N3O2/c1-17-13-14-22(29-2)21(15-17)25-24(28)20-16-27(19-11-7-4-8-12-19)26-23(20)18-9-5-3-6-10-18/h3-16H,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=126.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -6.42826  SlogP: 5.10862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414015  Sterimol/B1: 2.54598  Sterimol/B2: 4.77184  Sterimol/B3: 6.72415
  Sterimol/B4: 7.73395  Sterimol/L: 16.9814 
 
 Surface and Volume Properties
  Accessible surface: 678.472  Positive charged surface: 404.67  Negative charged surface: 273.802  Volume: 382.25
  Hydrophobic surface: 624.124  Hydrophilic surface: 54.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.