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ENAMINE-ZINC03247481

 MMsINC code: MMs01328694
Type: Neutral
Formula: C22H27N3O2
SMILES:   O(C)c1ccccc1N1CCN(CC1)CC(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C22H27N3O2/c1-27-21-9-5-4-8-20(21)24-14-12-23(13-15-24)17-22(26)25-11-10-18-6-2-3-7-19(18)16-25/h2-9H,10-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -3.42775  SlogP: 2.66847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545403  Sterimol/B1: 2.40455  Sterimol/B2: 2.78735  Sterimol/B3: 4.77761
  Sterimol/B4: 6.69528  Sterimol/L: 19.6831 
 
 Surface and Volume Properties
  Accessible surface: 656.387  Positive charged surface: 493.413  Negative charged surface: 162.975  Volume: 369.125
  Hydrophobic surface: 612.714  Hydrophilic surface: 43.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01328695
ENAMINE-ZINC03247481