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


PUBCHEM-ZINC06553782

 MMsINC code: MMs03792534
Type: Neutral
Formula: C14H19N3O
SMILES:   OC(CNCc1cn[nH]c1-c1ccc(cc1)C)C
InChI:   InChI=1/C14H19N3O/c1-10-3-5-12(6-4-10)14-13(9-16-17-14)8-15-7-11(2)18/h3-6,9,11,15,18H,7-8H2,1-2H3,(H,16,17)/t11-/m0/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)=50.7592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -2.55519  SlogP: 2.12192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134865  Sterimol/B1: 2.16342  Sterimol/B2: 3.45654  Sterimol/B3: 3.6487
  Sterimol/B4: 9.07499  Sterimol/L: 12.8697 
 
 Surface and Volume Properties
  Accessible surface: 503.781  Positive charged surface: 348.072  Negative charged surface: 155.709  Volume: 255.125
  Hydrophobic surface: 361.09  Hydrophilic surface: 142.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03792535
PUBCHEM-ZINC06553782