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


PUBCHEM-ZINC01102740

 MMsINC code: MMs02770530
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C/1Nc2c(cccc2)\C\1=C/c1c2c(n(c1)CC(=O)N1C(CCCC1C)C)cccc2
InChI:   InChI=1/C26H27N3O2/c1-17-8-7-9-18(2)29(17)25(30)16-28-15-19(20-10-4-6-13-24(20)28)14-22-21-11-3-5-12-23(21)27-26(22)31/h3-6,10-15,17-18H,7-9,16H2,1-2H3,(H,27,31)/b22-14+/t17-,18-/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)=130.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.65174  SlogP: 5.1899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152289  Sterimol/B1: 2.41247  Sterimol/B2: 5.66039  Sterimol/B3: 6.61102
  Sterimol/B4: 7.11198  Sterimol/L: 15.6337 
 
 Surface and Volume Properties
  Accessible surface: 682.364  Positive charged surface: 419.021  Negative charged surface: 258.516  Volume: 407.75
  Hydrophobic surface: 551.564  Hydrophilic surface: 130.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.