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


PUBCHEM-ZINC00158690

 MMsINC code: MMs02635982
Type: Neutral
Formula: C15H18N6
SMILES:   n1cnc2n(cnc2c1N)CCNC(C)c1ccccc1
InChI:   InChI=1/C15H18N6/c1-11(12-5-3-2-4-6-12)17-7-8-21-10-20-13-14(16)18-9-19-15(13)21/h2-6,9-11,17H,7-8H2,1H3,(H2,16,18,19)/t11-/m0/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)=48.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.351 g/mol  logS: -3.26014  SlogP: 2.1212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701454  Sterimol/B1: 2.33432  Sterimol/B2: 2.48367  Sterimol/B3: 5.11088
  Sterimol/B4: 6.92102  Sterimol/L: 17.0283 
 
 Surface and Volume Properties
  Accessible surface: 548.685  Positive charged surface: 395.773  Negative charged surface: 152.911  Volume: 278.75
  Hydrophobic surface: 360.908  Hydrophilic surface: 187.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02635983
PUBCHEM-ZINC00158690