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


NCID-ZINC05922312

 MMsINC code: MMs02511166
Type: Ionized
Formula: C23H31N4O3+
SMILES:   O(CC[NH+](CCNC(=O)c1c2nc3c(cccc3C)c(N)c2ccc1)CCOC)C
InChI:   InChI=1/C23H30N4O3/c1-16-6-4-7-17-20(24)18-8-5-9-19(22(18)26-21(16)17)23(28)25-10-11-27(12-14-29-2)13-15-30-3/h4-9H,10-15H2,1-3H3,(H2,24,26)(H,25,28)/p+1

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)=108.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -4.00636  SlogP: 1.18612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538519  Sterimol/B1: 3.32461  Sterimol/B2: 3.9522  Sterimol/B3: 4.25005
  Sterimol/B4: 9.14976  Sterimol/L: 16.8723 
 
 Surface and Volume Properties
  Accessible surface: 694.975  Positive charged surface: 528.524  Negative charged surface: 155.132  Volume: 417.5
  Hydrophobic surface: 581.368  Hydrophilic surface: 113.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02511165
NCID-ZINC05922312