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ASINEX-ZINC01358998

 MMsINC code: MMs00245364
Type: Neutral
Formula: C22H23N3O2
SMILES:   O=C1NC(=Nc2c1cccc2)CN(C(=O)c1ccccc1)C1CCCCC1
InChI:   InChI=1/C22H23N3O2/c26-21-18-13-7-8-14-19(18)23-20(24-21)15-25(17-11-5-2-6-12-17)22(27)16-9-3-1-4-10-16/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2,(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=283.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -5.49707  SlogP: 3.9351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315526  Sterimol/B1: 2.46583  Sterimol/B2: 4.46554  Sterimol/B3: 5.25122
  Sterimol/B4: 8.16667  Sterimol/L: 13.7584 
 
 Surface and Volume Properties
  Accessible surface: 561.061  Positive charged surface: 352.633  Negative charged surface: 208.428  Volume: 347.875
  Hydrophobic surface: 450.994  Hydrophilic surface: 110.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.