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


PUBCHEM-ZINC05820892

 MMsINC code: MMs03399903
Type: Neutral
Formula: C21H39N3O3
SMILES:   O=C1NCCCCNCCCN2C(C1)CC=CC2C(O)C(O)CCCCC
InChI:   InChI=1/C21H39N3O3/c1-2-3-4-11-19(25)21(27)18-10-7-9-17-16-20(26)23-14-6-5-12-22-13-8-15-24(17)18/h7,10,17-19,21-22,25,27H,2-6,8-9,11-16H2,1H3,(H,23,26)/t17-,18-,19+,21-/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)=101.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.561 g/mol  logS: -2.27015  SlogP: 1.5674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665836  Sterimol/B1: 2.88272  Sterimol/B2: 4.59693  Sterimol/B3: 5.39641
  Sterimol/B4: 5.5307  Sterimol/L: 20.2324 
 
 Surface and Volume Properties
  Accessible surface: 656.13  Positive charged surface: 518.211  Negative charged surface: 137.919  Volume: 397
  Hydrophobic surface: 502.052  Hydrophilic surface: 154.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03399904
PUBCHEM-ZINC05820892