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


IBS-ZINC06760659

 MMsINC code: MMs01971248
Type: Neutral
Formula: C24H27N6+
SMILES:   [nH+]1ccccc1N1CCN(CC1)C=1n2ncc(c2N=C(C=1)CCC)-c1ccccc1
InChI:   InChI=1/C24H26N6/c1-2-8-20-17-23(29-15-13-28(14-16-29)22-11-6-7-12-25-22)30-24(27-20)21(18-26-30)19-9-4-3-5-10-19/h3-7,9-12,17-18H,2,8,13-16H2,1H3/p+1

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)=138.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.522 g/mol  logS: -5.20594  SlogP: 3.871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573609  Sterimol/B1: 2.24092  Sterimol/B2: 3.30885  Sterimol/B3: 4.4493
  Sterimol/B4: 10.9444  Sterimol/L: 19.6605 
 
 Surface and Volume Properties
  Accessible surface: 716.315  Positive charged surface: 523.305  Negative charged surface: 193.01  Volume: 408
  Hydrophobic surface: 618.892  Hydrophilic surface: 97.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01971249
IBS-ZINC06760659