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


IBS-ZINC06665296

 MMsINC code: MMs01964297
Type: Ionized
Formula: C24H30N3O2+
SMILES:   O(CC[NH+]1CCC(CC1)C)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccccc1
InChI:   InChI=1/C24H29N3O2/c1-17-10-12-27(13-11-17)14-15-29-20-8-9-21(22(28)16-20)24-23(18(2)25-26-24)19-6-4-3-5-7-19/h3-9,16-17,28H,10-15H2,1-2H3,(H,25,26)/p+1

Download   format file 
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)=65.0454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.523 g/mol  logS: -5.78717  SlogP: 3.45132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686441  Sterimol/B1: 3.68551  Sterimol/B2: 4.05876  Sterimol/B3: 4.86761
  Sterimol/B4: 7.35454  Sterimol/L: 19.311 
 
 Surface and Volume Properties
  Accessible surface: 710.166  Positive charged surface: 513.753  Negative charged surface: 196.413  Volume: 402.125
  Hydrophobic surface: 581.566  Hydrophilic surface: 128.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01964296
IBS-ZINC06665296