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


COMGENEX-ZINC06802056

 MMsINC code: MMs01211478
Type: Neutral
Formula: C20H29N5OS
SMILES:   S(Cc1ccc(cc1)C(=O)NCCN(C)C)c1nc(cc(n1)N(C)C)CC
InChI:   InChI=1/C20H29N5OS/c1-6-17-13-18(25(4)5)23-20(22-17)27-14-15-7-9-16(10-8-15)19(26)21-11-12-24(2)3/h7-10,13H,6,11-12,14H2,1-5H3,(H,21,26)

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)=57.6646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.552 g/mol  logS: -4.47663  SlogP: 2.95507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376091  Sterimol/B1: 2.27123  Sterimol/B2: 4.27073  Sterimol/B3: 4.29689
  Sterimol/B4: 8.90351  Sterimol/L: 21.5139 
 
 Surface and Volume Properties
  Accessible surface: 734.374  Positive charged surface: 558.548  Negative charged surface: 175.826  Volume: 390.375
  Hydrophobic surface: 599.5  Hydrophilic surface: 134.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01211479
COMGENEX-ZINC06802056