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PUBCHEM-ZINC03635497

 MMsINC code: MMs03029556
Type: Neutral
Formula: C22H33N3O
SMILES:   O=C(N)C(CCCN(C)C)(CCCN(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H33N3O/c1-24(2)16-8-14-22(21(23)26,15-9-17-25(3)4)20-13-7-11-18-10-5-6-12-19(18)20/h5-7,10-13H,8-9,14-17H2,1-4H3,(H2,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.526 g/mol  logS: -3.92833  SlogP: 3.2465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201497  Sterimol/B1: 3.32211  Sterimol/B2: 3.38009  Sterimol/B3: 6.46954
  Sterimol/B4: 9.59567  Sterimol/L: 16.0273 
 
 Surface and Volume Properties
  Accessible surface: 653.056  Positive charged surface: 512.382  Negative charged surface: 134.728  Volume: 382.75
  Hydrophobic surface: 575.452  Hydrophilic surface: 77.604
 
 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


MMs03029557
PUBCHEM-ZINC03635497