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


NCID-ZINC01570581

 MMsINC code: MMs02230890
Type: Neutral
Formula: C28H37N6+
SMILES:   [nH+]1c2c(ccc(N(C)C)c2)c(NCCCCCCNc2c3c(ncc2)cc(N(C)C)cc3)cc1
InChI:   InChI=1/C28H36N6/c1-33(2)21-9-11-23-25(13-17-31-27(23)19-21)29-15-7-5-6-8-16-30-26-14-18-32-28-20-22(34(3)4)10-12-24(26)28/h9-14,17-20H,5-8,15-16H2,1-4H3,(H,29,31)(H,30,32)/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)=117.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.646 g/mol  logS: -4.58673  SlogP: 5.4185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00367717  Sterimol/B1: 2.38324  Sterimol/B2: 2.39551  Sterimol/B3: 3.51459
  Sterimol/B4: 8.47976  Sterimol/L: 28.6582 
 
 Surface and Volume Properties
  Accessible surface: 864.821  Positive charged surface: 711.968  Negative charged surface: 141.781  Volume: 495
  Hydrophobic surface: 771.336  Hydrophilic surface: 93.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02230891
NCID-ZINC01570581