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


PUBCHEM-ZINC04891776

 MMsINC code: MMs03182016
Type: Neutral
Formula: C17H24N2O
SMILES:   O(C)C1CCCCC1NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H24N2O/c1-20-17-9-5-4-8-16(17)18-11-10-13-12-19-15-7-3-2-6-14(13)15/h2-3,6-7,12,16-19H,4-5,8-11H2,1H3/t16-,17-/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)=49.2509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.392 g/mol  logS: -2.57531  SlogP: 3.25757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611018  Sterimol/B1: 2.52902  Sterimol/B2: 2.70686  Sterimol/B3: 3.84822
  Sterimol/B4: 7.48856  Sterimol/L: 15.1666 
 
 Surface and Volume Properties
  Accessible surface: 544.042  Positive charged surface: 405.79  Negative charged surface: 133.874  Volume: 292.25
  Hydrophobic surface: 479.565  Hydrophilic surface: 64.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03182017
PUBCHEM-ZINC04891776