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AURORAFEINCHEMIE-ZINC06778887

 MMsINC code: MMs00481233
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C(NC1CCCc2c1cccc2)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H25N3O2/c1-15(27)25-22(13-17-14-24-20-11-5-4-10-19(17)20)23(28)26-21-12-6-8-16-7-2-3-9-18(16)21/h2-5,7,9-11,14,21-22,24H,6,8,12-13H2,1H3,(H,25,27)(H,26,28)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.73107  SlogP: 3.50434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128977  Sterimol/B1: 2.49276  Sterimol/B2: 2.60674  Sterimol/B3: 6.84574
  Sterimol/B4: 7.89061  Sterimol/L: 17.243 
 
 Surface and Volume Properties
  Accessible surface: 618.11  Positive charged surface: 392.303  Negative charged surface: 222.888  Volume: 371.75
  Hydrophobic surface: 512.198  Hydrophilic surface: 105.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.