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AURORAFEINCHEMIE-ZINC04084413

 MMsINC code: MMs00467775
Type: Neutral
Formula: C22H21N3O2
SMILES:   O=C1N2C(c3c1cccc3)c1[nH]c3c(c1CC2C(=O)NC(C)C)cccc3
InChI:   InChI=1/C22H21N3O2/c1-12(2)23-21(26)18-11-16-13-7-5-6-10-17(13)24-19(16)20-14-8-3-4-9-15(14)22(27)25(18)20/h3-10,12,18,20,24H,11H2,1-2H3,(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)=83.0513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.429 g/mol  logS: -4.769  SlogP: 3.25787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137204  Sterimol/B1: 2.62995  Sterimol/B2: 2.8293  Sterimol/B3: 4.90791
  Sterimol/B4: 10.0359  Sterimol/L: 14.8727 
 
 Surface and Volume Properties
  Accessible surface: 601.553  Positive charged surface: 356.828  Negative charged surface: 239.579  Volume: 347.125
  Hydrophobic surface: 480.644  Hydrophilic surface: 120.909
 
 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.