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


CHEMDIV-ZINC04115511

 MMsINC code: MMs00927540
Type: Neutral
Formula: C21H37N3O2
SMILES:   O=C1N(CC(C1)C(=O)NCCCN1CCC(CC1)C)C1CCCCCC1
InChI:   InChI=1/C21H37N3O2/c1-17-9-13-23(14-10-17)12-6-11-22-21(26)18-15-20(25)24(16-18)19-7-4-2-3-5-8-19/h17-19H,2-16H2,1H3,(H,22,26)/t18-/m0/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)=33.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.546 g/mol  logS: -2.97232  SlogP: 2.7959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027737  Sterimol/B1: 2.72345  Sterimol/B2: 3.36006  Sterimol/B3: 3.96683
  Sterimol/B4: 5.03334  Sterimol/L: 22.6988 
 
 Surface and Volume Properties
  Accessible surface: 690.788  Positive charged surface: 560.197  Negative charged surface: 130.591  Volume: 383.625
  Hydrophobic surface: 598.093  Hydrophilic surface: 92.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00927541
CHEMDIV-ZINC04115511