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ASINEX-ZINC01343569

 MMsINC code: MMs00240987
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C(C)c1cc(NC(=O)N2CCCC2C(=O)Nc2ccccc2C)ccc1
InChI:   InChI=1/C21H23N3O3/c1-14-7-3-4-10-18(14)23-20(26)19-11-6-12-24(19)21(27)22-17-9-5-8-16(13-17)15(2)25/h3-5,7-10,13,19H,6,11-12H2,1-2H3,(H,22,27)(H,23,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.34375  SlogP: 3.83262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926039  Sterimol/B1: 1.969  Sterimol/B2: 4.08167  Sterimol/B3: 6.8267
  Sterimol/B4: 8.37946  Sterimol/L: 15.2484 
 
 Surface and Volume Properties
  Accessible surface: 657.565  Positive charged surface: 405.131  Negative charged surface: 252.434  Volume: 355.5
  Hydrophobic surface: 567.099  Hydrophilic surface: 90.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.