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ASINEX-ZINC05000026

 MMsINC code: MMs00429043
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C1N(CCc2ccccc2)C(=O)N(c2c1cccc2)CC(=O)NC(CC)C
InChI:   InChI=1/C22H25N3O3/c1-3-16(2)23-20(26)15-25-19-12-8-7-11-18(19)21(27)24(22(25)28)14-13-17-9-5-4-6-10-17/h4-12,16H,3,13-15H2,1-2H3,(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.58405  SlogP: 3.22617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041405  Sterimol/B1: 2.34968  Sterimol/B2: 3.25579  Sterimol/B3: 3.41781
  Sterimol/B4: 11.3771  Sterimol/L: 17.2704 
 
 Surface and Volume Properties
  Accessible surface: 671.347  Positive charged surface: 419.116  Negative charged surface: 252.231  Volume: 375.75
  Hydrophobic surface: 545.418  Hydrophilic surface: 125.929
 
 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.