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


CHEMDIV-ZINC03362480

 MMsINC code: MMs00910555
Type: Neutral
Formula: C16H27N3O2
SMILES:   O=C(C)c1c(C)c([nH]c1C)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C16H27N3O2/c1-6-19(7-2)10-8-9-17-16(21)15-11(3)14(13(5)20)12(4)18-15/h18H,6-10H2,1-5H3,(H,17,21)

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)=37.4681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.411 g/mol  logS: -1.66736  SlogP: 2.29584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415841  Sterimol/B1: 2.38526  Sterimol/B2: 2.83427  Sterimol/B3: 4.44617
  Sterimol/B4: 6.75756  Sterimol/L: 17.669 
 
 Surface and Volume Properties
  Accessible surface: 607.64  Positive charged surface: 425.553  Negative charged surface: 182.086  Volume: 312.625
  Hydrophobic surface: 461.247  Hydrophilic surface: 146.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00910556
CHEMDIV-ZINC03362480