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


CHEMDIV-ZINC06785493

 MMsINC code: MMs01023325
Type: Ionized
Formula: C18H27N4O2+
SMILES:   O=C1Nc2cc(ccc2NC1C(CC)C)C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C18H26N4O2/c1-4-12(2)16-17(23)20-15-11-13(5-6-14(15)19-16)18(24)22-9-7-21(3)8-10-22/h5-6,11-12,16,19H,4,7-10H2,1-3H3,(H,20,23)/p+1/t12-,16+/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)=104.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -2.84072  SlogP: 0.4358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677676  Sterimol/B1: 3.16465  Sterimol/B2: 4.05501  Sterimol/B3: 4.92445
  Sterimol/B4: 4.93636  Sterimol/L: 18.055 
 
 Surface and Volume Properties
  Accessible surface: 600.94  Positive charged surface: 467.204  Negative charged surface: 133.736  Volume: 337.5
  Hydrophobic surface: 408.886  Hydrophilic surface: 192.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01023324
CHEMDIV-ZINC06785493