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


PUBCHEM-ZINC05408605

 MMsINC code: MMs03259360
Type: Ionized
Formula: C23H28N3O4+
SMILES:   O(CC)c1cc(ccc1)C(=O)C=1C(N(CCC[NH+](C)C)C(=O)C=1O)c1cccnc1
InChI:   InChI=1/C23H27N3O4/c1-4-30-18-10-5-8-16(14-18)21(27)19-20(17-9-6-11-24-15-17)26(23(29)22(19)28)13-7-12-25(2)3/h5-6,8-11,14-15,20,28H,4,7,12-13H2,1-3H3/p+1/t20-/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)=67.2138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -3.05732  SlogP: 1.6887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.086783  Sterimol/B1: 3.0047  Sterimol/B2: 3.8415  Sterimol/B3: 4.94616
  Sterimol/B4: 8.27586  Sterimol/L: 18.4249 
 
 Surface and Volume Properties
  Accessible surface: 706.542  Positive charged surface: 525.671  Negative charged surface: 180.871  Volume: 407.875
  Hydrophobic surface: 496.538  Hydrophilic surface: 210.004
 
 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:


MMs03259356
PUBCHEM-ZINC05408605