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


IBS-ZINC06624353

 MMsINC code: MMs01958408
Type: Ionized
Formula: C23H26N3O2+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1([NH2+]CC3)c2c(N(CC(C)C)C1=O)cccc2
InChI:   InChI=1/C23H25N3O2/c1-14(2)13-26-20-7-5-4-6-18(20)23(22(26)27)21-16(10-11-24-23)17-12-15(28-3)8-9-19(17)25-21/h4-9,12,14,24-25H,10-11,13H2,1-3H3/p+1/t23-/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)=77.1554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.48 g/mol  logS: -4.52165  SlogP: 2.85367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186389  Sterimol/B1: 2.51646  Sterimol/B2: 3.62979  Sterimol/B3: 6.24747
  Sterimol/B4: 8.08537  Sterimol/L: 17.0107 
 
 Surface and Volume Properties
  Accessible surface: 632.99  Positive charged surface: 448.752  Negative charged surface: 178.026  Volume: 377.625
  Hydrophobic surface: 527.572  Hydrophilic surface: 105.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01958407
IBS-ZINC06624353