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ENAMINE-ZINC05266628

 MMsINC code: MMs01605382
Type: Neutral
Formula: C25H24N3O3+
SMILES:   O1CCOc2c1cc1n(CC(=O)NC(c3ccccc3)c3ccccc3)c([nH+]c1c2)C
InChI:   InChI=1/C25H23N3O3/c1-17-26-20-14-22-23(31-13-12-30-22)15-21(20)28(17)16-24(29)27-25(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,14-15,25H,12-13,16H2,1H3,(H,27,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.485 g/mol  logS: -5.62446  SlogP: 3.80272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653149  Sterimol/B1: 2.63243  Sterimol/B2: 2.71385  Sterimol/B3: 5.29031
  Sterimol/B4: 9.53371  Sterimol/L: 17.6804 
 
 Surface and Volume Properties
  Accessible surface: 698.535  Positive charged surface: 458.783  Negative charged surface: 239.752  Volume: 406.75
  Hydrophobic surface: 593.557  Hydrophilic surface: 104.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01605383
ENAMINE-ZINC05266628