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


CHEMDIV-ZINC01321725

 MMsINC code: MMs00865399
Type: Neutral
Formula: C20H25N2+
SMILES:   [nH+]1c2c(n(C)c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C20H24N2/c1-14(2)13-16-9-11-17(12-10-16)15(3)20-21-18-7-5-6-8-19(18)22(20)4/h5-12,14-15H,13H2,1-4H3/p+1/t15-/m1/s1

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)=52.9304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.434 g/mol  logS: -5.5303  SlogP: 4.70187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124987  Sterimol/B1: 2.69676  Sterimol/B2: 3.74519  Sterimol/B3: 5.18717
  Sterimol/B4: 7.09926  Sterimol/L: 15.9139 
 
 Surface and Volume Properties
  Accessible surface: 571.887  Positive charged surface: 402.909  Negative charged surface: 168.978  Volume: 326.375
  Hydrophobic surface: 468.723  Hydrophilic surface: 103.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs00865400
CHEMDIV-ZINC01321725