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


CHEMDIV-ZINC01408826

 MMsINC code: MMs00865572
Type: Neutral
Formula: C16H21N5O
SMILES:   O=C1N=C2N(N=C1C)c1c(N2CCN(CC)CC)cccc1
InChI:   InChI=1/C16H21N5O/c1-4-19(5-2)10-11-20-13-8-6-7-9-14(13)21-16(20)17-15(22)12(3)18-21/h6-9H,4-5,10-11H2,1-3H3

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)=100.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.378 g/mol  logS: -3.1232  SlogP: 1.9269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792575  Sterimol/B1: 2.34539  Sterimol/B2: 4.76458  Sterimol/B3: 4.93068
  Sterimol/B4: 7.09099  Sterimol/L: 14.3168 
 
 Surface and Volume Properties
  Accessible surface: 564.895  Positive charged surface: 376.687  Negative charged surface: 188.209  Volume: 300.125
  Hydrophobic surface: 429.16  Hydrophilic surface: 135.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00865573
CHEMDIV-ZINC01408826