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


PUBCHEM-ZINC03685994

 MMsINC code: MMs03041369
Type: Ionized
Formula: C28H36N3O+
SMILES:   O(CC)c1c2nc(ccc2c(cc1)-c1[nH]c2c(cc(cc2)CCCC)c1CCCC[NH3+])C
InChI:   InChI=1/C28H35N3O/c1-4-6-9-20-12-15-25-24(18-20)21(10-7-8-17-29)27(31-25)22-14-16-26(32-5-2)28-23(22)13-11-19(3)30-28/h11-16,18,31H,4-10,17,29H2,1-3H3/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)=75.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.616 g/mol  logS: -7.4746  SlogP: 5.99736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128459  Sterimol/B1: 3.75807  Sterimol/B2: 5.59755  Sterimol/B3: 6.80799
  Sterimol/B4: 7.92359  Sterimol/L: 20.9772 
 
 Surface and Volume Properties
  Accessible surface: 835.967  Positive charged surface: 631.93  Negative charged surface: 197.17  Volume: 464
  Hydrophobic surface: 672.368  Hydrophilic surface: 163.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03041368
PUBCHEM-ZINC03685994