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


ASINEX-ZINC04907557

 MMsINC code: MMs00402223
Type: Ionized
Formula: C22H33N6O+
SMILES:   O=C(NC1CCCCC1)Cn1nc(nn1)-c1ccc(cc1)C[NH+]1CC(CCC1)C
InChI:   InChI=1/C22H32N6O/c1-17-6-5-13-27(14-17)15-18-9-11-19(12-10-18)22-24-26-28(25-22)16-21(29)23-20-7-3-2-4-8-20/h9-12,17,20H,2-8,13-16H2,1H3,(H,23,29)/p+1/t17-/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)=36.0465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.547 g/mol  logS: -4.36182  SlogP: 2.1366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030494  Sterimol/B1: 3.16102  Sterimol/B2: 4.26158  Sterimol/B3: 5.0149
  Sterimol/B4: 5.62093  Sterimol/L: 23.6751 
 
 Surface and Volume Properties
  Accessible surface: 738.297  Positive charged surface: 549.081  Negative charged surface: 189.216  Volume: 405.625
  Hydrophobic surface: 597.033  Hydrophilic surface: 141.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00402222
ASINEX-ZINC04907557