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


CHEMDIV-ZINC03044985

 MMsINC code: MMs00907457
Type: Neutral
Formula: C26H31N3O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCN1CCCCCC1
InChI:   InChI=1/C26H31N3O2/c1-2-31-21-13-11-20(12-14-21)25-19-23(22-9-5-6-10-24(22)28-25)26(30)27-15-18-29-16-7-3-4-8-17-29/h5-6,9-14,19H,2-4,7-8,15-18H2,1H3,(H,27,30)

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)=120.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -5.74613  SlogP: 4.9063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180077  Sterimol/B1: 2.48449  Sterimol/B2: 3.17944  Sterimol/B3: 3.43699
  Sterimol/B4: 13.8407  Sterimol/L: 18.9926 
 
 Surface and Volume Properties
  Accessible surface: 756.928  Positive charged surface: 513.844  Negative charged surface: 231.432  Volume: 426.875
  Hydrophobic surface: 670.252  Hydrophilic surface: 86.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00907458
CHEMDIV-ZINC03044985