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


NCID-ZINC00394078

 MMsINC code: MMs02215145
Type: Neutral
Formula: C12H18N2O
SMILES:   O=C(N(CCC)CCC)c1cccnc1
InChI:   InChI=1/C12H18N2O/c1-3-8-14(9-4-2)12(15)11-6-5-7-13-10-11/h5-7,10H,3-4,8-9H2,1-2H3

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)=60.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.289 g/mol  logS: -1.22484  SlogP: 2.3438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741764  Sterimol/B1: 2.78406  Sterimol/B2: 3.14938  Sterimol/B3: 4.29831
  Sterimol/B4: 6.08086  Sterimol/L: 13.207 
 
 Surface and Volume Properties
  Accessible surface: 436.545  Positive charged surface: 315.986  Negative charged surface: 120.559  Volume: 220.375
  Hydrophobic surface: 346.232  Hydrophilic surface: 90.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.