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


CHEMDIV-ZINC06943314

 MMsINC code: MMs01066973
Type: Neutral
Formula: C22H30N4O
SMILES:   O=C(NC1CCCC1)c1cnn(c1C1CCNCC1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C22H30N4O/c1-15-7-8-19(13-16(15)2)26-21(17-9-11-23-12-10-17)20(14-24-26)22(27)25-18-5-3-4-6-18/h7-8,13-14,17-18,23H,3-6,9-12H2,1-2H3,(H,25,27)

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)=100.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.509 g/mol  logS: -3.97051  SlogP: 3.62854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694839  Sterimol/B1: 2.86869  Sterimol/B2: 4.67956  Sterimol/B3: 4.73961
  Sterimol/B4: 6.50125  Sterimol/L: 17.9502 
 
 Surface and Volume Properties
  Accessible surface: 656.327  Positive charged surface: 484.937  Negative charged surface: 171.389  Volume: 378.125
  Hydrophobic surface: 596.218  Hydrophilic surface: 60.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01066974
CHEMDIV-ZINC06943314