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AURORAFEINCHEMIE-ZINC05350509

 MMsINC code: MMs00474729
Type: Ionized
Formula: C23H28N3O5+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C23H27N3O5/c1-29-22(27)19(13-17-5-3-2-4-6-17)24-23(28)26-11-9-25(10-12-26)15-18-7-8-20-21(14-18)31-16-30-20/h2-8,14,19H,9-13,15-16H2,1H3,(H,24,28)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.493 g/mol  logS: -3.48122  SlogP: 0.87607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650377  Sterimol/B1: 1.969  Sterimol/B2: 3.42429  Sterimol/B3: 4.71975
  Sterimol/B4: 10.9322  Sterimol/L: 18.6499 
 
 Surface and Volume Properties
  Accessible surface: 747.06  Positive charged surface: 529.779  Negative charged surface: 217.28  Volume: 412.5
  Hydrophobic surface: 613.242  Hydrophilic surface: 133.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00474728
AURORAFEINCHEMIE-ZINC05350509