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


PUBCHEM-ZINC01996747

 MMsINC code: MMs02839640
Type: Neutral
Formula: C14H20N2O2
SMILES:   O(CCC1NCCCC1)C(=O)Nc1ccccc1
InChI:   InChI=1/C14H20N2O2/c17-14(16-13-7-2-1-3-8-13)18-11-9-12-6-4-5-10-15-12/h1-3,7-8,12,15H,4-6,9-11H2,(H,16,17)/t12-/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)=21.8213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -2.38665  SlogP: 2.7673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225524  Sterimol/B1: 2.82846  Sterimol/B2: 2.98641  Sterimol/B3: 3.31355
  Sterimol/B4: 4.57598  Sterimol/L: 17.0104 
 
 Surface and Volume Properties
  Accessible surface: 513.115  Positive charged surface: 373.729  Negative charged surface: 139.386  Volume: 254.25
  Hydrophobic surface: 436.299  Hydrophilic surface: 76.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02839641
PUBCHEM-ZINC01996747