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


CHEMDIV-ZINC03007980

MMsINC code: MMs00901316

Type: Ionized
Formula: C26H27N4O+
SMILES:   O=C(NCCC[NH+](Cc1ccccc1)C)c1cc(nc2c1cccc2)-c1cccnc1
InChI:   InChI=1/C26H26N4O/c1-30(19-20-9-3-2-4-10-20)16-8-15-28-26(31)23-17-25(21-11-7-14-27-18-21)29-24-13-6-5-12-22(23)24/h2-7,9-14,17-18H,8,15-16,19H2,1H3,(H,28,31)/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)=79.6423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.529 g/mol  logS: -5.09976  SlogP: 3.398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802841  Sterimol/B1: 3.09297  Sterimol/B2: 6.49713  Sterimol/B3: 6.52845
  Sterimol/B4: 7.68717  Sterimol/L: 19.0982 
 
 Surface and Volume Properties
  Accessible surface: 756.853  Positive charged surface: 508.298  Negative charged surface: 238.588  Volume: 425.375
  Hydrophobic surface: 645.402  Hydrophilic surface: 111.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs00901315
CHEMDIV-ZINC03007980