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


NCID-ZINC01683231

 MMsINC code: MMs02316801
Type: Tautomer
Formula: C19H27N3
SMILES:   n1c2c(cccc2NC2CCC(N(CC)CC)CC2)ccc1
InChI:   InChI=1/C19H27N3/c1-3-22(4-2)17-12-10-16(11-13-17)21-18-9-5-7-15-8-6-14-20-19(15)18/h5-9,14,16-17,21H,3-4,10-13H2,1-2H3/t16-,17+

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)=89.6982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.446 g/mol  logS: -3.27811  SlogP: 4.2997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099561  Sterimol/B1: 2.36426  Sterimol/B2: 3.22247  Sterimol/B3: 4.46038
  Sterimol/B4: 7.44458  Sterimol/L: 15.2906 
 
 Surface and Volume Properties
  Accessible surface: 564.586  Positive charged surface: 405.845  Negative charged surface: 153.603  Volume: 319.5
  Hydrophobic surface: 505.879  Hydrophilic surface: 58.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs02316800
NCID-ZINC01683231