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


PUBCHEM-ZINC06172786

 MMsINC code: MMs03579552
Type: Neutral
Formula: C20H24N5O+
SMILES:   O(CCCCC)c1ccc(cc1)C1[n+]2c3c([nH]c2NC(=N1)N)cccc3
InChI:   InChI=1/C20H23N5O/c1-2-3-6-13-26-15-11-9-14(10-12-15)18-23-19(21)24-20-22-16-7-4-5-8-17(16)25(18)20/h4-5,7-12,18H,2-3,6,13H2,1H3,(H3,21,22,23,24)/p+1/t18-/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)=-35.0933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.446 g/mol  logS: -5.92728  SlogP: 3.407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083249  Sterimol/B1: 2.52479  Sterimol/B2: 5.87946  Sterimol/B3: 5.91799
  Sterimol/B4: 6.52491  Sterimol/L: 17.4173 
 
 Surface and Volume Properties
  Accessible surface: 637.471  Positive charged surface: 460.333  Negative charged surface: 177.138  Volume: 345.625
  Hydrophobic surface: 449.001  Hydrophilic surface: 188.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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: no related molecules available.