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


ASINEX-ZINC01907586

 MMsINC code: MMs00259784
Type: Ionized
Formula: C30H31N2+
SMILES:   [NH+]1(CCN(CC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C30H30N2/c1-5-13-25(14-6-1)29(26-15-7-2-8-16-26)31-21-23-32(24-22-31)30(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-30H,21-24H2/p+1

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)=124.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.592 g/mol  logS: -6.58237  SlogP: 4.9571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111871  Sterimol/B1: 2.44467  Sterimol/B2: 3.53357  Sterimol/B3: 4.27612
  Sterimol/B4: 9.52587  Sterimol/L: 14.591 
 
 Surface and Volume Properties
  Accessible surface: 739.418  Positive charged surface: 462.493  Negative charged surface: 276.925  Volume: 455.125
  Hydrophobic surface: 728.534  Hydrophilic surface: 10.884
 
 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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00259782
ASINEX-ZINC01907586