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


PUBCHEM-ZINC02020618

 MMsINC code: MMs02855901
Type: Neutral
Formula: C17H26N2O2
SMILES:   O(C(=O)c1ccc(N)cc1)C(CCNC1CCCCC1)C
InChI:   InChI=1/C17H26N2O2/c1-13(11-12-19-16-5-3-2-4-6-16)21-17(20)14-7-9-15(18)10-8-14/h7-10,13,16,19H,2-6,11-12,18H2,1H3/t13-/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)=40.7506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -3.25455  SlogP: 3.1265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639865  Sterimol/B1: 2.3466  Sterimol/B2: 2.9226  Sterimol/B3: 4.17144
  Sterimol/B4: 9.09609  Sterimol/L: 16.0484 
 
 Surface and Volume Properties
  Accessible surface: 583.731  Positive charged surface: 420.761  Negative charged surface: 162.97  Volume: 308.5
  Hydrophobic surface: 458.972  Hydrophilic surface: 124.759
 
 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


MMs02855902
PUBCHEM-ZINC02020618