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


AURORAFEINCHEMIE-ZINC03999081

 MMsINC code: MMs00459948
Type: Neutral
Formula: C24H29N2+
SMILES:   [NH+]12CC(CCC1(c1n(c3c(c1CC2)cccc3)Cc1ccccc1)C)C
InChI:   InChI=1/C24H28N2/c1-18-12-14-24(2)23-21(13-15-25(24)16-18)20-10-6-7-11-22(20)26(23)17-19-8-4-3-5-9-19/h3-11,18H,12-17H2,1-2H3/p+1/t18-,24-/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)=72.9377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.51 g/mol  logS: -4.80367  SlogP: 4.35357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211927  Sterimol/B1: 2.29858  Sterimol/B2: 5.55095  Sterimol/B3: 6.1411
  Sterimol/B4: 7.06639  Sterimol/L: 13.3654 
 
 Surface and Volume Properties
  Accessible surface: 586.67  Positive charged surface: 402.475  Negative charged surface: 179.283  Volume: 373.75
  Hydrophobic surface: 536.949  Hydrophilic surface: 49.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs00459949
AURORAFEINCHEMIE-ZINC03999081