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ENAMINE-ZINC05951126

 MMsINC code: MMs01648522
Type: Ionized
Formula: C21H25N2O5+
SMILES:   O1CCOc2c1cc(NC(=O)C[NH+]1CCc3cc(OC)c(OC)cc3C1)cc2
InChI:   InChI=1/C21H24N2O5/c1-25-18-9-14-5-6-23(12-15(14)10-19(18)26-2)13-21(24)22-16-3-4-17-20(11-16)28-8-7-27-17/h3-4,9-11H,5-8,12-13H2,1-2H3,(H,22,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.44 g/mol  logS: -3.7626  SlogP: 1.32107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041282  Sterimol/B1: 3.2524  Sterimol/B2: 4.10448  Sterimol/B3: 5.72249
  Sterimol/B4: 6.06023  Sterimol/L: 20.7014 
 
 Surface and Volume Properties
  Accessible surface: 679.307  Positive charged surface: 537.225  Negative charged surface: 142.083  Volume: 372.375
  Hydrophobic surface: 583.471  Hydrophilic surface: 95.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01648521
ENAMINE-ZINC05951126