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


ASINEX-ZINC04601170

 MMsINC code: MMs00355240
Type: Neutral
Formula: C27H27N3O2
SMILES:   O=C(N\C(=C/c1cc2c3c(n(c2cc1)C)cccc3)\C(=O)NCCCC)c1ccccc1
InChI:   InChI=1/C27H27N3O2/c1-3-4-16-28-27(32)23(29-26(31)20-10-6-5-7-11-20)18-19-14-15-25-22(17-19)21-12-8-9-13-24(21)30(25)2/h5-15,17-18H,3-4,16H2,1-2H3,(H,28,32)(H,29,31)/b23-18+

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)=123.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -7.11764  SlogP: 5.3779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788167  Sterimol/B1: 2.47839  Sterimol/B2: 3.29666  Sterimol/B3: 4.88896
  Sterimol/B4: 10.9488  Sterimol/L: 18.8496 
 
 Surface and Volume Properties
  Accessible surface: 758.267  Positive charged surface: 474.212  Negative charged surface: 274.893  Volume: 430.875
  Hydrophobic surface: 685.005  Hydrophilic surface: 73.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.