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


ASINEX-ZINC04967396

 MMsINC code: MMs00416228
Type: Neutral
Formula: C23H27N3O2
SMILES:   O1c2c(OCC1CN1CCC(CC1)c1[nH]c3cc(C)c(cc3n1)C)cccc2
InChI:   InChI=1/C23H27N3O2/c1-15-11-19-20(12-16(15)2)25-23(24-19)17-7-9-26(10-8-17)13-18-14-27-21-5-3-4-6-22(21)28-18/h3-6,11-12,17-18H,7-10,13-14H2,1-2H3,(H,24,25)/t18-/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)=87.9395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.98804  SlogP: 4.19914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286319  Sterimol/B1: 3.33937  Sterimol/B2: 3.54877  Sterimol/B3: 3.61577
  Sterimol/B4: 7.5369  Sterimol/L: 19.7333 
 
 Surface and Volume Properties
  Accessible surface: 675.69  Positive charged surface: 467.568  Negative charged surface: 208.122  Volume: 374.75
  Hydrophobic surface: 623.889  Hydrophilic surface: 51.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00416229
ASINEX-ZINC04967396