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


ASINEX-ZINC01872565

 MMsINC code: MMs00259324
Type: Neutral
Formula: C27H42N4O
SMILES:   OC(CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C1CCCCC1)CNCCN(C)C
InChI:   InChI=1/C27H42N4O/c1-29(2)14-13-28-18-22(32)19-30-15-16-31-25-12-11-21(20-7-4-3-5-8-20)17-24(25)23-9-6-10-26(30)27(23)31/h11-12,17,20,22,26,28,32H,3-10,13-16,18-19H2,1-2H3/t22-,26+/m1/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)=110.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.66 g/mol  logS: -4.73968  SlogP: 4.25597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340833  Sterimol/B1: 3.44169  Sterimol/B2: 3.67926  Sterimol/B3: 4.7975
  Sterimol/B4: 6.36257  Sterimol/L: 25.1855 
 
 Surface and Volume Properties
  Accessible surface: 791.935  Positive charged surface: 670.152  Negative charged surface: 116.059  Volume: 465.5
  Hydrophobic surface: 734.41  Hydrophilic surface: 57.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00259325
ASINEX-ZINC01872565