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ASINEX-ZINC00837503

 MMsINC code: MMs00187193
Type: Neutral
Formula: C24H23N3O2
SMILES:   O=C1N(CC(C1)C(=O)Nc1ccc(cc1)Cc1ccncc1)c1ccc(cc1)C
InChI:   InChI=1/C24H23N3O2/c1-17-2-8-22(9-3-17)27-16-20(15-23(27)28)24(29)26-21-6-4-18(5-7-21)14-19-10-12-25-13-11-19/h2-13,20H,14-16H2,1H3,(H,26,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -4.59681  SlogP: 3.97239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637651  Sterimol/B1: 2.39729  Sterimol/B2: 3.25617  Sterimol/B3: 4.87814
  Sterimol/B4: 8.02983  Sterimol/L: 19.6346 
 
 Surface and Volume Properties
  Accessible surface: 677.159  Positive charged surface: 444.835  Negative charged surface: 232.324  Volume: 380.125
  Hydrophobic surface: 597.633  Hydrophilic surface: 79.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.