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


PEAKDALE-ZINC01736583

 MMsINC code: MMs02614162
Type: Ionized
Formula: C24H30N5O+
SMILES:   O1CC[NH+](CC1)CCCNc1nc(nc(c1)-c1cc(cnc1)-c1ccc(cc1)C)C
InChI:   InChI=1/C24H29N5O/c1-18-4-6-20(7-5-18)21-14-22(17-25-16-21)23-15-24(28-19(2)27-23)26-8-3-9-29-10-12-30-13-11-29/h4-7,14-17H,3,8-13H2,1-2H3,(H,26,27,28)/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)=79.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.538 g/mol  logS: -4.79184  SlogP: 2.53954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025212  Sterimol/B1: 2.50651  Sterimol/B2: 3.82371  Sterimol/B3: 5.18593
  Sterimol/B4: 7.21094  Sterimol/L: 23.4849 
 
 Surface and Volume Properties
  Accessible surface: 769.963  Positive charged surface: 576.579  Negative charged surface: 183.227  Volume: 420.5
  Hydrophobic surface: 650.846  Hydrophilic surface: 119.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02614161
PEAKDALE-ZINC01736583