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


CHEMDIV-ZINC04793660

 MMsINC code: MMs00956961
Type: Ionized
Formula: C32H35N4O2+
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCC[NH+]1CCc2c(C1)cccc2)c1c2c(n(
c1)C)cccc2
InChI:   InChI=1/C32H34N4O2/c1-34-21-27(24-12-7-8-15-28(24)34)30-29(25-13-5-6-14-26(25)32(38)35(30)2)31(37)33-17-9-18-36-19-16-22-10-3-4-11-23(22)20-36/h3-8,10-15,21,29-30H,9,16-20H2,1-2H3,(H,33,37)/p+1/t29-,30+/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)=87.5134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.658 g/mol  logS: -5.63487  SlogP: 3.95737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102609  Sterimol/B1: 2.54993  Sterimol/B2: 6.58737  Sterimol/B3: 6.66336
  Sterimol/B4: 7.36017  Sterimol/L: 21.6429 
 
 Surface and Volume Properties
  Accessible surface: 857.746  Positive charged surface: 586.631  Negative charged surface: 267.396  Volume: 516.875
  Hydrophobic surface: 773.917  Hydrophilic surface: 83.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00956960
CHEMDIV-ZINC04793660