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


CHEMDIV-ZINC04778482

 MMsINC code: MMs00953174
Type: Neutral
Formula: C23H43N3O2
SMILES:   O=C(NC(C(C)C)C(=O)NCCCN1CCCCC1C)C1CCC(CC1)CC
InChI:   InChI=1/C23H43N3O2/c1-5-19-10-12-20(13-11-19)22(27)25-21(17(2)3)23(28)24-14-8-16-26-15-7-6-9-18(26)4/h17-21H,5-16H2,1-4H3,(H,24,28)(H,25,27)/t18-,19-,20-,21+/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)=53.3637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.616 g/mol  logS: -4.73241  SlogP: 3.7243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506676  Sterimol/B1: 2.60554  Sterimol/B2: 3.60527  Sterimol/B3: 5.368
  Sterimol/B4: 6.58791  Sterimol/L: 23.0739 
 
 Surface and Volume Properties
  Accessible surface: 748.245  Positive charged surface: 585.799  Negative charged surface: 162.447  Volume: 430.5
  Hydrophobic surface: 609.943  Hydrophilic surface: 138.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00953175
CHEMDIV-ZINC04778482