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


NCID-ZINC04722977

 MMsINC code: MMs02397955
Type: Neutral
Formula: C14H21N3O2
SMILES:   ON(N=O)C(C(N1CCCCC1)c1ccccc1)C
InChI:   InChI=1/C14H21N3O2/c1-12(17(19)15-18)14(13-8-4-2-5-9-13)16-10-6-3-7-11-16/h2,4-5,8-9,12,14,19H,3,6-7,10-11H2,1H3/t12-,14-/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)=87.0097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.341 g/mol  logS: -2.26579  SlogP: 3.0702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276296  Sterimol/B1: 2.54399  Sterimol/B2: 2.67694  Sterimol/B3: 5.72982
  Sterimol/B4: 6.76168  Sterimol/L: 11.8697 
 
 Surface and Volume Properties
  Accessible surface: 468.421  Positive charged surface: 310.44  Negative charged surface: 157.981  Volume: 261
  Hydrophobic surface: 425.336  Hydrophilic surface: 43.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs02397956
NCID-ZINC04722977