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


IBS-ZINC02284585

 MMsINC code: MMs01823595
Type: Ionized
Formula: C20H28N3O+
SMILES:   O=C(N1CCc2[nH]c3c(c2C1)cccc3)C[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C20H27N3O/c1-14-9-15(2)11-22(10-14)13-20(24)23-8-7-19-17(12-23)16-5-3-4-6-18(16)21-19/h3-6,14-15,21H,7-13H2,1-2H3/p+1/t14-,15-/m1/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)=58.0278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.464 g/mol  logS: -3.0829  SlogP: 1.87977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852125  Sterimol/B1: 2.18072  Sterimol/B2: 3.14355  Sterimol/B3: 6.31664
  Sterimol/B4: 6.58925  Sterimol/L: 17.594 
 
 Surface and Volume Properties
  Accessible surface: 608.569  Positive charged surface: 452.031  Negative charged surface: 151.688  Volume: 342.375
  Hydrophobic surface: 503.138  Hydrophilic surface: 105.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs01823594
IBS-ZINC02284585