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


CHEMDIV-ZINC06899855

 MMsINC code: MMs01058378
Type: Neutral
Formula: C22H27N7O
SMILES:   O=C(Nc1ncccc1C)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C22H27N7O/c1-15-6-5-10-23-19(15)27-22(30)16-8-12-28(13-9-16)20-18-21(25-14-24-20)29-11-4-2-3-7-17(29)26-18/h5-6,10,14,16H,2-4,7-9,11-13H2,1H3,(H,23,27,30)

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)=124.9 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: 0.0384142  Sterimol/B1: 2.13183  Sterimol/B2: 2.90789  Sterimol/B3: 5.32485
  Sterimol/B4: 8.29363  Sterimol/L: 20.0232 
 
 Surface and Volume Properties
  Accessible surface: 684.073  Positive charged surface: 541.258  Negative charged surface: 142.815  Volume: 389.375
  Hydrophobic surface: 565.282  Hydrophilic surface: 118.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.