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


NCID-ZINC01568218

 MMsINC code: MMs02229149
Type: Ionized
Formula: C28H40N6+2
SMILES:   [NH+](CCCNc1cc(nc2c1ccc1c2ccc2c1nc(cc2NCCC[NH+](C)C)C)C)(C)C
InChI:   InChI=1/C28H38N6/c1-19-17-25(29-13-7-15-33(3)4)23-11-10-22-21(27(23)31-19)9-12-24-26(18-20(2)32-28(22)24)30-14-8-16-34(5)6/h9-12,17-18H,7-8,13-16H2,1-6H3,(H,29,31)(H,30,32)/p+2

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)=119.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.67 g/mol  logS: -4.81008  SlogP: 2.44604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100993  Sterimol/B1: 1.969  Sterimol/B2: 3.22187  Sterimol/B3: 3.28296
  Sterimol/B4: 11.3323  Sterimol/L: 26.5361 
 
 Surface and Volume Properties
  Accessible surface: 873.051  Positive charged surface: 707.14  Negative charged surface: 145.484  Volume: 496.25
  Hydrophobic surface: 712.094  Hydrophilic surface: 160.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02229147
NCID-ZINC01568218