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


CHEMDIV-ZINC06913206

 MMsINC code: MMs01060046
Type: Ionized
Formula: C26H35N4O+
SMILES:   O=C(NCCC[NH+]1CCN(CC1)C)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1
InChI:   InChI=1/C26H34N4O/c1-20-21(2)30(19-22-8-5-4-6-9-22)25-11-10-23(18-24(20)25)26(31)27-12-7-13-29-16-14-28(3)15-17-29/h4-6,8-11,18H,7,12-17,19H2,1-3H3,(H,27,31)/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)=89.1946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.593 g/mol  logS: -4.07868  SlogP: 2.52304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548756  Sterimol/B1: 2.20465  Sterimol/B2: 3.76496  Sterimol/B3: 4.76148
  Sterimol/B4: 8.50096  Sterimol/L: 23.0025 
 
 Surface and Volume Properties
  Accessible surface: 772.611  Positive charged surface: 571.481  Negative charged surface: 196.238  Volume: 449.375
  Hydrophobic surface: 687.202  Hydrophilic surface: 85.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01060045
CHEMDIV-ZINC06913206