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AURORAFEINCHEMIE-ZINC04085274

 MMsINC code: MMs00468033
Type: Neutral
Formula: C23H23N3O2
SMILES:   O=C1N2C(c3c1cccc3)c1[nH]c3c(c1CC2C(=O)NC(CC)C)cccc3
InChI:   InChI=1/C23H23N3O2/c1-3-13(2)24-22(27)19-12-17-14-8-6-7-11-18(14)25-20(17)21-15-9-4-5-10-16(15)23(28)26(19)21/h4-11,13,19,21,25H,3,12H2,1-2H3,(H,24,27)/t13-,19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -4.97077  SlogP: 3.64797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503905  Sterimol/B1: 2.97931  Sterimol/B2: 3.66538  Sterimol/B3: 4.60127
  Sterimol/B4: 9.28549  Sterimol/L: 15.282 
 
 Surface and Volume Properties
  Accessible surface: 627.139  Positive charged surface: 385.534  Negative charged surface: 236.21  Volume: 366
  Hydrophobic surface: 524.045  Hydrophilic surface: 103.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.