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


CHEMDIV-ZINC03046094

 MMsINC code: MMs00907745
Type: Ionized
Formula: C27H36N3O+
SMILES:   O=C(NCCC[NH+](CCC)CCC)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C27H35N3O/c1-5-15-30(16-6-2)17-9-14-28-27(31)24-19-26(22-13-12-20(3)21(4)18-22)29-25-11-8-7-10-23(24)25/h7-8,10-13,18-19H,5-6,9,14-17H2,1-4H3,(H,28,31)/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)=69.3136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.605 g/mol  logS: -6.5958  SlogP: 4.34344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11096  Sterimol/B1: 2.76193  Sterimol/B2: 3.90877  Sterimol/B3: 7.79393
  Sterimol/B4: 10.9037  Sterimol/L: 18.6725 
 
 Surface and Volume Properties
  Accessible surface: 821.451  Positive charged surface: 555.128  Negative charged surface: 256.66  Volume: 456
  Hydrophobic surface: 711.028  Hydrophilic surface: 110.423
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00907744
CHEMDIV-ZINC03046094