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


CHEMDIV-ZINC00142972

 MMsINC code: MMs00834611
Type: Neutral
Formula: C21H25N4+
SMILES:   [NH+]1(CCN(CC1)c1nnc(c2c1cccc2)-c1cc(C)c(cc1)C)C
InChI:   InChI=1/C21H24N4/c1-15-8-9-17(14-16(15)2)20-18-6-4-5-7-19(18)21(23-22-20)25-12-10-24(3)11-13-25/h4-9,14H,10-13H2,1-3H3/p+1

Download   format file 
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)=135.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.459 g/mol  logS: -5.60147  SlogP: 2.24834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667347  Sterimol/B1: 3.29795  Sterimol/B2: 3.64307  Sterimol/B3: 4.72065
  Sterimol/B4: 6.23272  Sterimol/L: 18.1118 
 
 Surface and Volume Properties
  Accessible surface: 616.447  Positive charged surface: 429.562  Negative charged surface: 177.252  Volume: 350.375
  Hydrophobic surface: 522.307  Hydrophilic surface: 94.14
 
 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


MMs00834612
CHEMDIV-ZINC00142972