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


COMGENEX-ZINC06802006

 MMsINC code: MMs01211435
Type: Neutral
Formula: C22H31N5O2S
SMILES:   S(Cc1ccc(cc1)C(=O)NCCN1CCOCC1)c1nc(cc(n1)N(C)C)CC
InChI:   InChI=1/C22H31N5O2S/c1-4-19-15-20(26(2)3)25-22(24-19)30-16-17-5-7-18(8-6-17)21(28)23-9-10-27-11-13-29-14-12-27/h5-8,15H,4,9-14,16H2,1-3H3,(H,23,28)

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)=72.7477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.589 g/mol  logS: -4.76811  SlogP: 2.72567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327616  Sterimol/B1: 2.28358  Sterimol/B2: 4.19663  Sterimol/B3: 4.31899
  Sterimol/B4: 9.11623  Sterimol/L: 22.7 
 
 Surface and Volume Properties
  Accessible surface: 776.482  Positive charged surface: 590.248  Negative charged surface: 186.235  Volume: 426.375
  Hydrophobic surface: 630.613  Hydrophilic surface: 145.869
 
 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


MMs01211436
COMGENEX-ZINC06802006