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AURORAFEINCHEMIE-ZINC06565462

 MMsINC code: MMs00477059
Type: Neutral
Formula: C24H23N3O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)c1cccc(C)c1C
InChI:   InChI=1/C24H23N3O/c1-16-9-8-12-19(17(16)2)24(28)27-22(15-18-10-4-3-5-11-18)23-25-20-13-6-7-14-21(20)26-23/h3-14,22H,15H2,1-2H3,(H,25,26)(H,27,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.468 g/mol  logS: -6.32764  SlogP: 4.98901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639589  Sterimol/B1: 2.7958  Sterimol/B2: 3.36423  Sterimol/B3: 4.38048
  Sterimol/B4: 8.76444  Sterimol/L: 17.2668 
 
 Surface and Volume Properties
  Accessible surface: 630.658  Positive charged surface: 375.689  Negative charged surface: 254.968  Volume: 369.75
  Hydrophobic surface: 588.006  Hydrophilic surface: 42.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.