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ENAMINE-ZINC06879343

 MMsINC code: MMs01708322
Type: Neutral
Formula: C25H33N2O3+
SMILES:   O1CC[NH+](CC1)C1(CCCCC1)CNC(=O)c1ccc(cc1)COc1ccccc1
InChI:   InChI=1/C25H32N2O3/c28-24(22-11-9-21(10-12-22)19-30-23-7-3-1-4-8-23)26-20-25(13-5-2-6-14-25)27-15-17-29-18-16-27/h1,3-4,7-12H,2,5-6,13-20H2,(H,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.55 g/mol  logS: -4.98541  SlogP: 2.8798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695697  Sterimol/B1: 3.57946  Sterimol/B2: 4.68218  Sterimol/B3: 5.31898
  Sterimol/B4: 6.06619  Sterimol/L: 20.0356 
 
 Surface and Volume Properties
  Accessible surface: 718.917  Positive charged surface: 520.238  Negative charged surface: 198.679  Volume: 423.75
  Hydrophobic surface: 668.609  Hydrophilic surface: 50.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01708323
ENAMINE-ZINC06879343