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


CHEMBRIDGE-ZINC04567583

 MMsINC code: MMs00771906
Type: Neutral
Formula: C24H25N4+
SMILES:   [NH+]1(CCN(\N=C(\C)/c2cccnc2)CC1)C1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C24H24N4/c1-18(19-7-6-12-25-17-19)26-28-15-13-27(14-16-28)24-22-10-4-2-8-20(22)21-9-3-5-11-23(21)24/h2-12,17,24H,13-16H2,1H3/p+1/b26-18+

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)=115.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.492 g/mol  logS: -4.64567  SlogP: 2.8716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132377  Sterimol/B1: 2.46713  Sterimol/B2: 2.95508  Sterimol/B3: 5.20052
  Sterimol/B4: 8.83683  Sterimol/L: 16.1734 
 
 Surface and Volume Properties
  Accessible surface: 643.697  Positive charged surface: 436.376  Negative charged surface: 200.205  Volume: 384.5
  Hydrophobic surface: 609.491  Hydrophilic surface: 34.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00771907
CHEMBRIDGE-ZINC04567583