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PUBCHEM-ZINC03872887

 MMsINC code: MMs03081565
Type: Ionized
Formula: C20H26N3O6-
SMILES:   O=C1N(C(=O)C(NC(CCc2ccccc2)C(OCC)=O)C)C(CN1C)C(=O)[O-]
InChI:   InChI=1/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/p-1/t13-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.443 g/mol  logS: -3.04546  SlogP: -0.45853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809586  Sterimol/B1: 2.35906  Sterimol/B2: 4.30446  Sterimol/B3: 4.55648
  Sterimol/B4: 9.8198  Sterimol/L: 19.0133 
 
 Surface and Volume Properties
  Accessible surface: 676.864  Positive charged surface: 445.732  Negative charged surface: 231.132  Volume: 383.25
  Hydrophobic surface: 501.616  Hydrophilic surface: 175.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03081564
PUBCHEM-ZINC03872887