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


CHEMDIV-ZINC06866277

 MMsINC code: MMs01048431
Type: Ionized
Formula: C23H30N5O2+
SMILES:   o1nc(c2cc(ccc12)C)CNC(=O)NCCC[NH+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C23H29N5O2/c1-18-8-9-22-20(16-18)21(26-30-22)17-25-23(29)24-10-5-11-27-12-14-28(15-13-27)19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17H2,1H3,(H2,24,25,29)/p+1

Download   format file 
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)=60.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -4.43796  SlogP: 1.99702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0583726  Sterimol/B1: 2.43882  Sterimol/B2: 2.65824  Sterimol/B3: 5.50886
  Sterimol/B4: 9.29677  Sterimol/L: 20.9791 
 
 Surface and Volume Properties
  Accessible surface: 752.187  Positive charged surface: 521.345  Negative charged surface: 225.782  Volume: 414.875
  Hydrophobic surface: 619.43  Hydrophilic surface: 132.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01048430
CHEMDIV-ZINC06866277