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PUBCHEM-ZINC01855271

 MMsINC code: MMs02827968
Type: Neutral
Formula: C21H29N3O4
SMILES:   O(C(=O)c1ccc(NCc2c([O-])c([nH+]cc2CO)C)cc1)CCN(CC)CC
InChI:   InChI=1/C21H29N3O4/c1-4-24(5-2)10-11-28-21(27)16-6-8-18(9-7-16)23-13-19-17(14-25)12-22-15(3)20(19)26/h6-9,12,23,25-26H,4-5,10-11,13-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.48 g/mol  logS: -2.58366  SlogP: 3.08872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588363  Sterimol/B1: 3.84892  Sterimol/B2: 4.54949  Sterimol/B3: 4.8058
  Sterimol/B4: 5.1968  Sterimol/L: 20.4399 
 
 Surface and Volume Properties
  Accessible surface: 711.941  Positive charged surface: 503.225  Negative charged surface: 208.717  Volume: 386.75
  Hydrophobic surface: 487.068  Hydrophilic surface: 224.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  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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Ions/Tautomers related molecules


MMs02827969
PUBCHEM-ZINC01855271