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


ANALYTICONDISCOVERY-ZINC04237330

 MMsINC code: MMs00033269
Type: Ionized
Formula: C25H35N3O2+2
SMILES:   O1CCC([NH+]2CC3CC(CN4C3=CC=C(c3ccccc3C[NH+](C)C)C4=O)C2)CC1
InChI:   InChI=1/C25H33N3O2/c1-26(2)16-19-5-3-4-6-22(19)23-7-8-24-20-13-18(15-28(24)25(23)29)14-27(17-20)21-9-11-30-12-10-21/h3-8,18,20-21H,9-17H2,1-2H3/p+2/t18-,20+/m0/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)=74.2541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -3.40848  SlogP: 0.4206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1668  Sterimol/B1: 2.40525  Sterimol/B2: 3.50127  Sterimol/B3: 5.7564
  Sterimol/B4: 8.15762  Sterimol/L: 17.3754 
 
 Surface and Volume Properties
  Accessible surface: 669.958  Positive charged surface: 546.259  Negative charged surface: 123.699  Volume: 422.875
  Hydrophobic surface: 593.658  Hydrophilic surface: 76.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs00033268
ANALYTICONDISCOVERY-ZINC04237330