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ASINEX-ZINC01330306

 MMsINC code: MMs00237181
Type: Neutral
Formula: C23H24N4O3
SMILES:   O1CCCC1CNc1n2c(nc1C1=Cc3c(NC1=O)cc(OC)cc3)C=CC=C2C
InChI:   InChI=1/C23H24N4O3/c1-14-5-3-7-20-26-21(22(27(14)20)24-13-17-6-4-10-30-17)18-11-15-8-9-16(29-2)12-19(15)25-23(18)28/h3,5,7-9,11-12,17,24H,4,6,10,13H2,1-2H3,(H,25,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -4.53572  SlogP: 3.8629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887043  Sterimol/B1: 3.51211  Sterimol/B2: 4.90678  Sterimol/B3: 5.39116
  Sterimol/B4: 6.83195  Sterimol/L: 18.0005 
 
 Surface and Volume Properties
  Accessible surface: 659.575  Positive charged surface: 447.161  Negative charged surface: 212.414  Volume: 384.125
  Hydrophobic surface: 553.358  Hydrophilic surface: 106.217
 
 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.