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MAYBRIDGE-ZINC04306662

 MMsINC code: MMs02164917
Type: Ionized
Formula: C22H27N2O4+
SMILES:   O1CCN(CC1)c1cc(OC(=O)c2ccc(cc2)C[NH+]2CCOCC2)ccc1
InChI:   InChI=1/C22H26N2O4/c25-22(19-6-4-18(5-7-19)17-23-8-12-26-13-9-23)28-21-3-1-2-20(16-21)24-10-14-27-15-11-24/h1-7,16H,8-15,17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.468 g/mol  logS: -3.85637  SlogP: 1.4239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399177  Sterimol/B1: 2.56184  Sterimol/B2: 3.64758  Sterimol/B3: 4.38051
  Sterimol/B4: 7.84362  Sterimol/L: 21.1308 
 
 Surface and Volume Properties
  Accessible surface: 686.906  Positive charged surface: 519.574  Negative charged surface: 167.331  Volume: 382.125
  Hydrophobic surface: 593.689  Hydrophilic surface: 93.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02164916
MAYBRIDGE-ZINC04306662