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PUBCHEM-ZINC04186345

 MMsINC code: MMs03097206
Type: Neutral
Formula: C28H27N5O5
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)c1n(nc(c1)-c1ccc(OC)cc1)-c1ccc([N
+](=O)[O-])cc1
InChI:   InChI=1/C28H27N5O5/c1-37-23-13-7-20(8-14-23)24-19-26(32(29-24)21-9-11-22(12-10-21)33(35)36)28(34)31-17-15-30(16-18-31)25-5-3-4-6-27(25)38-2/h3-14,19H,15-18H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=256.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.554 g/mol  logS: -6.88861  SlogP: 4.4271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792071  Sterimol/B1: 2.33901  Sterimol/B2: 4.50207  Sterimol/B3: 4.65144
  Sterimol/B4: 16.1748  Sterimol/L: 17.133 
 
 Surface and Volume Properties
  Accessible surface: 820.667  Positive charged surface: 513.611  Negative charged surface: 307.055  Volume: 473.875
  Hydrophobic surface: 675.537  Hydrophilic surface: 145.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.