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


CHEMDIV-ZINC05043318

 MMsINC code: MMs00982747
Type: Ionized
Formula: C25H30N3O2+
SMILES:   o1c(nc(C[NH+]2CCC(CC2)C(=O)NCc2ccccc2)c1C)-c1ccccc1C
InChI:   InChI=1/C25H29N3O2/c1-18-8-6-7-11-22(18)25-27-23(19(2)30-25)17-28-14-12-21(13-15-28)24(29)26-16-20-9-4-3-5-10-20/h3-11,21H,12-17H2,1-2H3,(H,26,29)/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)=45.4783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -5.92169  SlogP: 3.60254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109795  Sterimol/B1: 2.58263  Sterimol/B2: 4.37693  Sterimol/B3: 6.58641
  Sterimol/B4: 7.03285  Sterimol/L: 18.7777 
 
 Surface and Volume Properties
  Accessible surface: 751.542  Positive charged surface: 504.407  Negative charged surface: 247.136  Volume: 421.75
  Hydrophobic surface: 683.146  Hydrophilic surface: 68.396
 
 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:


MMs00982746
CHEMDIV-ZINC05043318