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


ENAMINE-ZINC03241273

 MMsINC code: MMs01324925
Type: Neutral
Formula: C15H21N3O2
SMILES:   O=[N+]([O-])c1cc(NNC=2CC(CC(C=2)(C)C)C)ccc1
InChI:   InChI=1/C15H21N3O2/c1-11-7-13(10-15(2,3)9-11)17-16-12-5-4-6-14(8-12)18(19)20/h4-6,8,10-11,16-17H,7,9H2,1-3H3/t11-/m1/s1

Download   format file 
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)=88.9611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -4.23399  SlogP: 3.8513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460747  Sterimol/B1: 2.38262  Sterimol/B2: 3.41312  Sterimol/B3: 3.65018
  Sterimol/B4: 6.88961  Sterimol/L: 15.891 
 
 Surface and Volume Properties
  Accessible surface: 527.916  Positive charged surface: 300.256  Negative charged surface: 227.66  Volume: 275.25
  Hydrophobic surface: 363.899  Hydrophilic surface: 164.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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: no related molecules available.