logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC04884495

 MMsINC code: MMs00808619
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-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=88.016 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: 0.328264  Sterimol/B1: 2.10129  Sterimol/B2: 3.04412  Sterimol/B3: 8.66917
  Sterimol/B4: 8.85398  Sterimol/L: 15.0352 
 
 Surface and Volume Properties
  Accessible surface: 667.115  Positive charged surface: 476.646  Negative charged surface: 190.47  Volume: 409.375
  Hydrophobic surface: 456.996  Hydrophilic surface: 210.119
 
 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
  search links for this molecule:  
   
Parent related molecule:


MMs00808613
CHEMBRIDGE-ZINC04884495