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


ASINEX-ZINC04386127

 MMsINC code: MMs00330819
Type: Ionized
Formula: C23H27N4O+
SMILES:   O=C(NCCCn1ccnc1)c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2
InChI:   InChI=1/C23H26N4O/c28-23(25-11-3-13-26-15-12-24-18-26)21-8-6-19(7-9-21)16-27-14-10-20-4-1-2-5-22(20)17-27/h1-2,4-9,12,15,18H,3,10-11,13-14,16-17H2,(H,25,28)/p+1

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)=52.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -3.82418  SlogP: 2.64357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413874  Sterimol/B1: 2.81584  Sterimol/B2: 2.93681  Sterimol/B3: 4.61369
  Sterimol/B4: 8.3225  Sterimol/L: 19.7001 
 
 Surface and Volume Properties
  Accessible surface: 705.248  Positive charged surface: 499.631  Negative charged surface: 205.617  Volume: 388.125
  Hydrophobic surface: 602.193  Hydrophilic surface: 103.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00330818
ASINEX-ZINC04386127