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ASINEX-ZINC04906855

 MMsINC code: MMs00401856
Type: Neutral
Formula: C24H23N3O3
SMILES:   O(CC(O)Cn1c2c(nc1C)cccc2)c1ccc(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C24H23N3O3/c1-17-25-22-9-5-6-10-23(22)27(17)15-20(28)16-30-21-13-11-19(12-14-21)26-24(29)18-7-3-2-4-8-18/h2-14,20,28H,15-16H2,1H3,(H,26,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -5.30305  SlogP: 4.30332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036866  Sterimol/B1: 2.19516  Sterimol/B2: 3.88529  Sterimol/B3: 4.20462
  Sterimol/B4: 8.17892  Sterimol/L: 22.9254 
 
 Surface and Volume Properties
  Accessible surface: 711.393  Positive charged surface: 406.804  Negative charged surface: 304.589  Volume: 390.25
  Hydrophobic surface: 614.744  Hydrophilic surface: 96.649
 
 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.