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PUBCHEM-ZINC05844734

 MMsINC code: MMs03412898
Type: Ionized
Formula: C20H23N2O4+
SMILES:   o1c2c(cc1C(OCC)=O)c(OCCC[NH2+]Cc1cccnc1)ccc2
InChI:   InChI=1/C20H22N2O4/c1-2-24-20(23)19-12-16-17(7-3-8-18(16)26-19)25-11-5-10-22-14-15-6-4-9-21-13-15/h3-4,6-9,12-13,22H,2,5,10-11,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.414 g/mol  logS: -4.19653  SlogP: 2.8034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186821  Sterimol/B1: 2.89736  Sterimol/B2: 3.55036  Sterimol/B3: 3.69538
  Sterimol/B4: 8.03612  Sterimol/L: 22.1401 
 
 Surface and Volume Properties
  Accessible surface: 695.082  Positive charged surface: 498.469  Negative charged surface: 190.668  Volume: 352
  Hydrophobic surface: 563.949  Hydrophilic surface: 131.133
 
 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:


MMs03412897
PUBCHEM-ZINC05844734