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ASINEX-ZINC01378180

 MMsINC code: MMs00251571
Type: Neutral
Formula: C24H27N3O4
SMILES:   O1CCCC1CN(CC1=Cc2c(NC1=O)c(ccc2)C)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C24H27N3O4/c1-16-5-3-6-17-13-18(23(28)26-22(16)17)14-27(15-21-7-4-12-31-21)24(29)25-19-8-10-20(30-2)11-9-19/h3,5-6,8-11,13,21H,4,7,12,14-15H2,1-2H3,(H,25,29)(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.86231  SlogP: 4.05222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099262  Sterimol/B1: 3.15574  Sterimol/B2: 5.06418  Sterimol/B3: 5.18495
  Sterimol/B4: 9.68603  Sterimol/L: 17.9072 
 
 Surface and Volume Properties
  Accessible surface: 711.73  Positive charged surface: 503.407  Negative charged surface: 208.323  Volume: 406.875
  Hydrophobic surface: 629.077  Hydrophilic surface: 82.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.