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


ASINEX-ZINC04838199

 MMsINC code: MMs00376575
Type: Ionized
Formula: C17H23N4O3+
SMILES:   O(C)c1cc(cc(OC)c1O)C[NH+]1CCN(CC1)c1ncccn1
InChI:   InChI=1/C17H22N4O3/c1-23-14-10-13(11-15(24-2)16(14)22)12-20-6-8-21(9-7-20)17-18-4-3-5-19-17/h3-5,10-11,22H,6-9,12H2,1-2H3/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)=78.2525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.396 g/mol  logS: -2.34594  SlogP: 0.3709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786816  Sterimol/B1: 2.07282  Sterimol/B2: 2.46356  Sterimol/B3: 4.60228
  Sterimol/B4: 9.39276  Sterimol/L: 16.6775 
 
 Surface and Volume Properties
  Accessible surface: 601.999  Positive charged surface: 521.849  Negative charged surface: 80.1497  Volume: 324.25
  Hydrophobic surface: 493.115  Hydrophilic surface: 108.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00376574
ASINEX-ZINC04838199