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


PUBCHEM-ZINC05422161

 MMsINC code: MMs03264640
Type: Neutral
Formula: C15H25N3O2
SMILES:   O=[N+]([O-])c1ccccc1NC(CCCN(CC)CC)C
InChI:   InChI=1/C15H25N3O2/c1-4-17(5-2)12-8-9-13(3)16-14-10-6-7-11-15(14)18(19)20/h6-7,10-11,13,16H,4-5,8-9,12H2,1-3H3/t13-/m1/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)=72.1553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.384 g/mol  logS: -3.25463  SlogP: 3.5172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108117  Sterimol/B1: 2.43643  Sterimol/B2: 3.67628  Sterimol/B3: 4.72216
  Sterimol/B4: 8.03039  Sterimol/L: 15.0066 
 
 Surface and Volume Properties
  Accessible surface: 558.439  Positive charged surface: 355.407  Negative charged surface: 203.032  Volume: 294
  Hydrophobic surface: 421.252  Hydrophilic surface: 137.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03264641
PUBCHEM-ZINC05422161