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


CHEMDIV-ZINC04669085

 MMsINC code: MMs00940742
Type: Ionized
Formula: C25H31N4O+
SMILES:   O=C(NCC(C[NH+]1CCC(CC1)C)C)c1cc(nc2c1cccc2)-c1ncccc1
InChI:   InChI=1/C25H30N4O/c1-18-10-13-29(14-11-18)17-19(2)16-27-25(30)21-15-24(23-9-5-6-12-26-23)28-22-8-4-3-7-20(21)22/h3-9,12,15,18-19H,10-11,13-14,16-17H2,1-2H3,(H,27,30)/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)=69.1719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.55 g/mol  logS: -4.7718  SlogP: 2.9775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094281  Sterimol/B1: 2.49007  Sterimol/B2: 6.49235  Sterimol/B3: 6.79565
  Sterimol/B4: 7.77312  Sterimol/L: 17.9159 
 
 Surface and Volume Properties
  Accessible surface: 721.847  Positive charged surface: 511.736  Negative charged surface: 205.173  Volume: 421
  Hydrophobic surface: 602.605  Hydrophilic surface: 119.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00940741
CHEMDIV-ZINC04669085