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


CHEMDIV-ZINC06803396

 MMsINC code: MMs01030551
Type: Ionized
Formula: C27H38N3O2+
SMILES:   O=C([O-])c1n(c2c(cccc2)c1C[NH2+]CC[NH+](CC(C)C)CC(C)C)Cc1ccc
cc1
InChI:   InChI=1/C27H37N3O2/c1-20(2)17-29(18-21(3)4)15-14-28-16-24-23-12-8-9-13-25(23)30(26(24)27(31)32)19-22-10-6-5-7-11-22/h5-13,20-21,28H,14-19H2,1-4H3,(H,31,32)/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)=38.3186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.62 g/mol  logS: -4.77057  SlogP: 1.8462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505843  Sterimol/B1: 2.60096  Sterimol/B2: 3.76057  Sterimol/B3: 5.07283
  Sterimol/B4: 9.17354  Sterimol/L: 20.0399 
 
 Surface and Volume Properties
  Accessible surface: 780.977  Positive charged surface: 520.715  Negative charged surface: 254.886  Volume: 470.25
  Hydrophobic surface: 623.188  Hydrophilic surface: 157.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs01030550
CHEMDIV-ZINC06803396