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CHEMBRIDGE-ZINC04884496

 MMsINC code: MMs00808626
Type: Ionized
Formula: C24H27N2O5+
SMILES:   O1c2cc(ccc2OC1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1cc(cc
c1C)C
InChI:   InChI=1/C24H26N2O5/c1-14-5-6-15(2)17(11-14)22(27)20-21(16-7-8-18-19(12-16)31-13-30-18)26(10-9-25(3)4)24(29)23(20)28/h5-8,11-12,21,27H,9-10,13H2,1-4H3/p+1/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.489 g/mol  logS: -4.63904  SlogP: 1.69384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177373  Sterimol/B1: 3.70356  Sterimol/B2: 4.67332  Sterimol/B3: 4.97158
  Sterimol/B4: 7.73284  Sterimol/L: 15.3251 
 
 Surface and Volume Properties
  Accessible surface: 651.665  Positive charged surface: 449.676  Negative charged surface: 201.989  Volume: 412.625
  Hydrophobic surface: 439.314  Hydrophilic surface: 212.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00808621
CHEMBRIDGE-ZINC04884496