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


CHEMDIV-ZINC02965296

 MMsINC code: MMs00899313
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C1N(N=C(C=C1)c1ccc(cc1)C)CC(=O)NCCN1C(CCCC1C)C
InChI:   InChI=1/C22H30N4O2/c1-16-7-9-19(10-8-16)20-11-12-22(28)26(24-20)15-21(27)23-13-14-25-17(2)5-4-6-18(25)3/h7-12,17-18H,4-6,13-15H2,1-3H3,(H,23,27)/t17-,18-/m1/s1

Download   format file 
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)=115.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -4.57067  SlogP: 2.47662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537249  Sterimol/B1: 2.1661  Sterimol/B2: 3.84164  Sterimol/B3: 4.48066
  Sterimol/B4: 9.04257  Sterimol/L: 19.7161 
 
 Surface and Volume Properties
  Accessible surface: 698.728  Positive charged surface: 459.318  Negative charged surface: 239.41  Volume: 386.125
  Hydrophobic surface: 563.952  Hydrophilic surface: 134.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00899314
CHEMDIV-ZINC02965296