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PUBCHEM-ZINC06616590

 MMsINC code: MMs03821855
Type: Neutral
Formula: C22H29N3O4
SMILES:   Oc1ccc(-n2cccc2)cc1C(=O)NC(C(=O)NC1CCCCCCC1)CO
InChI:   InChI=1/C22H29N3O4/c26-15-19(22(29)23-16-8-4-2-1-3-5-9-16)24-21(28)18-14-17(10-11-20(18)27)25-12-6-7-13-25/h6-7,10-14,16,19,26-27H,1-5,8-9,15H2,(H,23,29)(H,24,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -3.80176  SlogP: 2.5027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073571  Sterimol/B1: 2.36466  Sterimol/B2: 4.07101  Sterimol/B3: 5.14702
  Sterimol/B4: 9.2502  Sterimol/L: 16.7696 
 
 Surface and Volume Properties
  Accessible surface: 690.054  Positive charged surface: 434.985  Negative charged surface: 255.069  Volume: 386.75
  Hydrophobic surface: 510.871  Hydrophilic surface: 179.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.