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


NCID-ZINC01748511

 MMsINC code: MMs02361481
Type: Neutral
Formula: C21H26N6O
SMILES:   O=C(Nc1ccc(cc1)C1N=C(N=C(N)N1CCCCc1ccccc1)N)C
InChI:   InChI=1/C21H26N6O/c1-15(28)24-18-12-10-17(11-13-18)19-25-20(22)26-21(23)27(19)14-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-13,19H,5-6,9,14H2,1H3,(H,24,28)(H4,22,23,25,26)/t19-/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)=-2.90626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.48 g/mol  logS: -4.68167  SlogP: 2.70697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124378  Sterimol/B1: 2.15911  Sterimol/B2: 3.42648  Sterimol/B3: 5.34692
  Sterimol/B4: 11.5786  Sterimol/L: 16.5944 
 
 Surface and Volume Properties
  Accessible surface: 680.186  Positive charged surface: 453.702  Negative charged surface: 226.484  Volume: 376.75
  Hydrophobic surface: 465.394  Hydrophilic surface: 214.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.