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


CHEMDIV-ZINC04734307

 MMsINC code: MMs00946209
Type: Ionized
Formula: C26H35N4O2+
SMILES:   O(C)c1ccc(Nc2ncc(c3c2cccc3)C(=O)NCCC[NH+](CCC)CCC)cc1
InChI:   InChI=1/C26H34N4O2/c1-4-16-30(17-5-2)18-8-15-27-26(31)24-19-28-25(23-10-7-6-9-22(23)24)29-20-11-13-21(32-3)14-12-20/h6-7,9-14,19H,4-5,8,15-18H2,1-3H3,(H,27,31)(H,28,29)/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)=80.3693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.592 g/mol  logS: -5.26594  SlogP: 3.8118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532318  Sterimol/B1: 2.57005  Sterimol/B2: 6.65353  Sterimol/B3: 6.71176
  Sterimol/B4: 7.37698  Sterimol/L: 21.2858 
 
 Surface and Volume Properties
  Accessible surface: 830.542  Positive charged surface: 601.104  Negative charged surface: 218.648  Volume: 458.25
  Hydrophobic surface: 701.993  Hydrophilic surface: 128.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00946208
CHEMDIV-ZINC04734307