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AURORAFEINCHEMIE-ZINC04084664

 MMsINC code: MMs00467850
Type: Neutral
Formula: C22H19N3O2
SMILES:   O=C1N2C(c3c1cccc3)c1[nH]c3c(c1CC2C(=O)NC1CC1)cccc3
InChI:   InChI=1/C22H19N3O2/c26-21(23-12-9-10-12)18-11-16-13-5-3-4-8-17(13)24-19(16)20-14-6-1-2-7-15(14)22(27)25(18)20/h1-8,12,18,20,24H,9-11H2,(H,23,26)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -4.66696  SlogP: 3.01187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593634  Sterimol/B1: 2.40521  Sterimol/B2: 2.48468  Sterimol/B3: 4.31182
  Sterimol/B4: 11.2477  Sterimol/L: 15.4675 
 
 Surface and Volume Properties
  Accessible surface: 604.079  Positive charged surface: 359.551  Negative charged surface: 239.923  Volume: 341.375
  Hydrophobic surface: 483.447  Hydrophilic surface: 120.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.