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


NCID-ZINC01599755

 MMsINC code: MMs02252996
Type: Neutral
Formula: C23H26N3+
SMILES:   [NH+]1(CCN(CC1)c1ccc(cc1)\C=C\c1c2c(ncc1)cccc2)CC
InChI:   InChI=1/C23H25N3/c1-2-25-15-17-26(18-16-25)21-11-8-19(9-12-21)7-10-20-13-14-24-23-6-4-3-5-22(20)23/h3-14H,2,15-18H2,1H3/p+1/b10-7+

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)=118.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.482 g/mol  logS: -5.12456  SlogP: 3.13  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193777  Sterimol/B1: 3.12194  Sterimol/B2: 3.707  Sterimol/B3: 4.75165
  Sterimol/B4: 5.28723  Sterimol/L: 21.3577 
 
 Surface and Volume Properties
  Accessible surface: 651.097  Positive charged surface: 463.179  Negative charged surface: 183.617  Volume: 371.125
  Hydrophobic surface: 569.423  Hydrophilic surface: 81.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02252997
NCID-ZINC01599755