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


PUBCHEM-ZINC05978844

 MMsINC code: MMs03474184
Type: Ionized
Formula: C23H28N3O4+
SMILES:   O(CCC)c1cc(ccc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1ccnc
c1
InChI:   InChI=1/C23H27N3O4/c1-4-14-30-18-7-5-6-17(15-18)20-19(21(27)16-8-10-24-11-9-16)22(28)23(29)26(20)13-12-25(2)3/h5-11,15,20,27H,4,12-14H2,1-3H3/p+1/b21-19-/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)=84.8977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -3.05732  SlogP: 1.5321  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146822  Sterimol/B1: 2.37399  Sterimol/B2: 4.21665  Sterimol/B3: 5.28152
  Sterimol/B4: 10.6932  Sterimol/L: 15.1472 
 
 Surface and Volume Properties
  Accessible surface: 687.035  Positive charged surface: 518.227  Negative charged surface: 168.808  Volume: 410.75
  Hydrophobic surface: 471.556  Hydrophilic surface: 215.479
 
 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:


MMs03474175
PUBCHEM-ZINC05978844