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


CHEMDIV-ZINC06899831

 MMsINC code: MMs01058364
Type: Neutral
Formula: C22H27N7O
SMILES:   O=C(Nc1ncc(cc1)C)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C22H27N7O/c1-15-8-9-17(23-12-15)26-22(30)16-6-5-10-28(13-16)20-19-21(25-14-24-20)29-11-4-2-3-7-18(29)27-19/h8-9,12,14,16H,2-7,10-11,13H2,1H3,(H,23,26,30)/t16-/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)=121.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.506 g/mol  logS: -3.7445  SlogP: 3.37759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191984  Sterimol/B1: 3.33735  Sterimol/B2: 3.46633  Sterimol/B3: 4.26376
  Sterimol/B4: 5.82156  Sterimol/L: 21.9237 
 
 Surface and Volume Properties
  Accessible surface: 699.875  Positive charged surface: 548.514  Negative charged surface: 151.361  Volume: 389.625
  Hydrophobic surface: 573.608  Hydrophilic surface: 126.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.