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CHEMDIV-ZINC06769799

 MMsINC code: MMs01018674
Type: Ionized
Formula: C21H26N3O5-
SMILES:   O(C)c1ccc(-n2ncc(C(=O)[O-])c2C2CCN(CC2)C(OC(C)(C)C)=O)cc1
InChI:   InChI=1/C21H27N3O5/c1-21(2,3)29-20(27)23-11-9-14(10-12-23)18-17(19(25)26)13-22-24(18)15-5-7-16(28-4)8-6-15/h5-8,13-14H,9-12H2,1-4H3,(H,25,26)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.455 g/mol  logS: -3.55894  SlogP: 2.3589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648809  Sterimol/B1: 2.91808  Sterimol/B2: 4.74399  Sterimol/B3: 5.86369
  Sterimol/B4: 7.00588  Sterimol/L: 17.2959 
 
 Surface and Volume Properties
  Accessible surface: 675.594  Positive charged surface: 463.284  Negative charged surface: 212.31  Volume: 387
  Hydrophobic surface: 511.22  Hydrophilic surface: 164.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs01018673
CHEMDIV-ZINC06769799