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


CHEMSTAR-ZINC03149431

 MMsINC code: MMs01084230
Type: Neutral
Formula: C17H24N4O2
SMILES:   O=C1NN=C(c2c1cccc2)C(C(=O)NCCN(CC)CC)C
InChI:   InChI=1/C17H24N4O2/c1-4-21(5-2)11-10-18-16(22)12(3)15-13-8-6-7-9-14(13)17(23)20-19-15/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,22)(H,20,23)/t12-/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)=94.9485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -3.00002  SlogP: 1.2282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376496  Sterimol/B1: 2.35264  Sterimol/B2: 2.36296  Sterimol/B3: 4.74154
  Sterimol/B4: 6.51229  Sterimol/L: 17.6672 
 
 Surface and Volume Properties
  Accessible surface: 598.358  Positive charged surface: 408.23  Negative charged surface: 190.128  Volume: 315.5
  Hydrophobic surface: 405.757  Hydrophilic surface: 192.601
 
 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


MMs01084231
CHEMSTAR-ZINC03149431