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


CHEMDIV-ZINC07000478

 MMsINC code: MMs01069335
Type: Neutral
Formula: C22H30N4O
SMILES:   O=C(NC1CCCC1)c1cnn(c1C1CCNCC1)-c1c(cccc1C)C
InChI:   InChI=1/C22H30N4O/c1-15-6-5-7-16(2)20(15)26-21(17-10-12-23-13-11-17)19(14-24-26)22(27)25-18-8-3-4-9-18/h5-7,14,17-18,23H,3-4,8-13H2,1-2H3,(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)=111.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.509 g/mol  logS: -3.34361  SlogP: 3.62854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130034  Sterimol/B1: 2.45395  Sterimol/B2: 3.10973  Sterimol/B3: 5.78024
  Sterimol/B4: 8.80478  Sterimol/L: 17.0196 
 
 Surface and Volume Properties
  Accessible surface: 631.191  Positive charged surface: 464.891  Negative charged surface: 166.299  Volume: 375.875
  Hydrophobic surface: 584.727  Hydrophilic surface: 46.464
 
 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


MMs01069336
CHEMDIV-ZINC07000478