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


PUBCHEM-ZINC05839658

 MMsINC code: MMs03410021
Type: Ionized
Formula: C21H29N4+
SMILES:   [NH+](CCCC(Nc1c2c(ncc1)c1ncccc1cc2)C)(CC)CC
InChI:   InChI=1/C21H28N4/c1-4-25(5-2)15-7-8-16(3)24-19-12-14-23-21-18(19)11-10-17-9-6-13-22-20(17)21/h6,9-14,16H,4-5,7-8,15H2,1-3H3,(H,23,24)/p+1/t16-/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)=89.1407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.491 g/mol  logS: -3.61709  SlogP: 3.2883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1612  Sterimol/B1: 2.42373  Sterimol/B2: 3.4159  Sterimol/B3: 6.49735
  Sterimol/B4: 8.05015  Sterimol/L: 15.7602 
 
 Surface and Volume Properties
  Accessible surface: 653.239  Positive charged surface: 480.975  Negative charged surface: 162.425  Volume: 366.25
  Hydrophobic surface: 533.015  Hydrophilic surface: 120.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03410020
PUBCHEM-ZINC05839658