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


ENAMINE-ZINC03348571

 MMsINC code: MMs01387994
Type: Neutral
Formula: C26H35N2+
SMILES:   [NH+]1(Cc2c3c([nH]c2-c2ccc(cc2)CCC)c(ccc3)C)C(CCCC1C)C
InChI:   InChI=1/C26H34N2/c1-5-8-21-13-15-22(16-14-21)26-24(17-28-19(3)10-7-11-20(28)4)23-12-6-9-18(2)25(23)27-26/h6,9,12-16,19-20,27H,5,7-8,10-11,17H2,1-4H3/p+1/t19-,20-/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)=50.9783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.58 g/mol  logS: -6.99042  SlogP: 5.70799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132578  Sterimol/B1: 4.32463  Sterimol/B2: 4.55418  Sterimol/B3: 6.2507
  Sterimol/B4: 7.48358  Sterimol/L: 16.8382 
 
 Surface and Volume Properties
  Accessible surface: 687.508  Positive charged surface: 479.98  Negative charged surface: 203.554  Volume: 419.75
  Hydrophobic surface: 621.036  Hydrophilic surface: 66.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01387995
ENAMINE-ZINC03348571