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ENAMINE-ZINC03460419

 MMsINC code: MMs01456906
Type: Neutral
Formula: C22H19N3O3
SMILES:   O=C1N(CC(=O)Nc2cc3c(cc2)cccc3)C(=O)NC1(C)c1ccccc1
InChI:   InChI=1/C22H19N3O3/c1-22(17-9-3-2-4-10-17)20(27)25(21(28)24-22)14-19(26)23-18-12-11-15-7-5-6-8-16(15)13-18/h2-13H,14H2,1H3,(H,23,26)(H,24,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -6.00391  SlogP: 3.557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545451  Sterimol/B1: 3.13456  Sterimol/B2: 3.18214  Sterimol/B3: 5.23001
  Sterimol/B4: 6.70254  Sterimol/L: 19.1274 
 
 Surface and Volume Properties
  Accessible surface: 633.493  Positive charged surface: 347.305  Negative charged surface: 275.681  Volume: 353.125
  Hydrophobic surface: 492.847  Hydrophilic surface: 140.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.