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AURORAFEINCHEMIE-ZINC04994659

 MMsINC code: MMs00471950
Type: Neutral
Formula: C24H27N3O4
SMILES:   O1c2c(C3N(N=C(C3)c3ccc(OC)cc3OC)C13CCN(CC3)C(=O)C)cccc2
InChI:   InChI=1/C24H27N3O4/c1-16(28)26-12-10-24(11-13-26)27-21(19-6-4-5-7-22(19)31-24)15-20(25-27)18-9-8-17(29-2)14-23(18)30-3/h4-9,14,21H,10-13,15H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.33835  SlogP: 3.6814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984442  Sterimol/B1: 2.37554  Sterimol/B2: 3.68865  Sterimol/B3: 3.88939
  Sterimol/B4: 12.534  Sterimol/L: 15.8019 
 
 Surface and Volume Properties
  Accessible surface: 662.51  Positive charged surface: 477.017  Negative charged surface: 185.493  Volume: 403.75
  Hydrophobic surface: 600.658  Hydrophilic surface: 61.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.