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


IBS-ZINC02586868

 MMsINC code: MMs01869535
Type: Ionized
Formula: C23H26N3O5+
SMILES:   OC1=C(C(=O)c2ccncc2)C(N(CCC[NH+](C)C)C1=O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C23H25N3O5/c1-25(2)13-4-14-26-19(15-5-7-17(8-6-15)23(30)31-3)18(21(28)22(26)29)20(27)16-9-11-24-12-10-16/h5-12,19,28H,4,13-14H2,1-3H3/p+1/t19-/m0/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)=69.4389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.477 g/mol  logS: -3.06146  SlogP: 1.0766  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.283457  Sterimol/B1: 4.35216  Sterimol/B2: 5.59833  Sterimol/B3: 6.13308
  Sterimol/B4: 8.29455  Sterimol/L: 15.5507 
 
 Surface and Volume Properties
  Accessible surface: 718.572  Positive charged surface: 543.52  Negative charged surface: 175.052  Volume: 409.375
  Hydrophobic surface: 490.606  Hydrophilic surface: 227.966
 
 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:


MMs01869529
IBS-ZINC02586868