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ENAMINE-ZINC06949092

 MMsINC code: MMs01716778
Type: Neutral
Formula: C22H30N2O2
SMILES:   O=C(C)c1c(C)c([nH]c1C)C(=O)CN(Cc1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C22H30N2O2/c1-14-20(16(3)25)15(2)23-21(14)19(26)13-24(7)12-17-8-10-18(11-9-17)22(4,5)6/h8-11,23H,12-13H2,1-7H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -4.75743  SlogP: 4.71274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462604  Sterimol/B1: 2.00482  Sterimol/B2: 3.34907  Sterimol/B3: 4.20137
  Sterimol/B4: 6.96526  Sterimol/L: 20.2212 
 
 Surface and Volume Properties
  Accessible surface: 669.479  Positive charged surface: 444.665  Negative charged surface: 224.814  Volume: 375.75
  Hydrophobic surface: 531.24  Hydrophilic surface: 138.239
 
 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


MMs01716779
ENAMINE-ZINC06949092