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


CHEMDIV-ZINC04711258

 MMsINC code: MMs00943240
Type: Neutral
Formula: C20H35N3O2
SMILES:   O=C1N(CC(C1)C(=O)NCCCN1CCCCC1C)C1CCCCC1
InChI:   InChI=1/C20H35N3O2/c1-16-8-5-6-12-22(16)13-7-11-21-20(25)17-14-19(24)23(15-17)18-9-3-2-4-10-18/h16-18H,2-15H2,1H3,(H,21,25)/t16-,17-/m1/s1

Download   format file 
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)=20.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.519 g/mol  logS: -2.26909  SlogP: 2.5483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347336  Sterimol/B1: 2.29491  Sterimol/B2: 3.63827  Sterimol/B3: 3.66931
  Sterimol/B4: 7.28138  Sterimol/L: 20.115 
 
 Surface and Volume Properties
  Accessible surface: 665.687  Positive charged surface: 534.424  Negative charged surface: 131.264  Volume: 369.875
  Hydrophobic surface: 582.723  Hydrophilic surface: 82.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00943241
CHEMDIV-ZINC04711258