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


CHEMDIV-ZINC03044980

 MMsINC code: MMs00907455
Type: Neutral
Formula: C26H31N3O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCN1CCCCC1C
InChI:   InChI=1/C26H31N3O2/c1-3-31-21-13-11-20(12-14-21)25-18-23(22-9-4-5-10-24(22)28-25)26(30)27-15-17-29-16-7-6-8-19(29)2/h4-5,9-14,18-19H,3,6-8,15-17H2,1-2H3,(H,27,30)/t19-/m0/s1

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)=108.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -5.87157  SlogP: 4.9047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282367  Sterimol/B1: 2.4604  Sterimol/B2: 3.22727  Sterimol/B3: 4.12094
  Sterimol/B4: 14.0471  Sterimol/L: 18.617 
 
 Surface and Volume Properties
  Accessible surface: 762.36  Positive charged surface: 511.511  Negative charged surface: 239.489  Volume: 425.5
  Hydrophobic surface: 655.726  Hydrophilic surface: 106.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00907456
CHEMDIV-ZINC03044980