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


COMGENEX-ZINC06774086

 MMsINC code: MMs01206095
Type: Tautomer
Formula: C20H21BrN4
SMILES:   Brc1cc(ccc1)-c1nc(N2CCN(CC2)CC)c2c(n1)cccc2
InChI:   InChI=1/C20H21BrN4/c1-2-24-10-12-25(13-11-24)20-17-8-3-4-9-18(17)22-19(23-20)15-6-5-7-16(21)14-15/h3-9,14H,2,10-13H2,1H3

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)=120.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.32 g/mol  logS: -6.52308  SlogP: 4.2012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645426  Sterimol/B1: 2.71521  Sterimol/B2: 4.57444  Sterimol/B3: 5.66386
  Sterimol/B4: 8.96867  Sterimol/L: 15.9715 
 
 Surface and Volume Properties
  Accessible surface: 630.449  Positive charged surface: 368.915  Negative charged surface: 252.773  Volume: 354.625
  Hydrophobic surface: 572.692  Hydrophilic surface: 57.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs01206094
COMGENEX-ZINC06774086