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


IBS-ZINC00639282

 MMsINC code: MMs01756235
Type: Ionized
Formula: C23H24N3O3+
SMILES:   O1c2c(C=C(c3[nH]c4c(n3)cccc4)C1=O)ccc(O)c2C[NH+]1CCCCC1C
InChI:   InChI=1/C23H23N3O3/c1-14-6-4-5-11-26(14)13-17-20(27)10-9-15-12-16(23(28)29-21(15)17)22-24-18-7-2-3-8-19(18)25-22/h2-3,7-10,12,14,27H,4-6,11,13H2,1H3,(H,24,25)/p+1/t14-/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)=54.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.463 g/mol  logS: -5.36648  SlogP: 2.9518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800288  Sterimol/B1: 2.19618  Sterimol/B2: 3.24924  Sterimol/B3: 6.82498
  Sterimol/B4: 8.55705  Sterimol/L: 16.9314 
 
 Surface and Volume Properties
  Accessible surface: 644.862  Positive charged surface: 424.087  Negative charged surface: 220.775  Volume: 378.125
  Hydrophobic surface: 514.176  Hydrophilic surface: 130.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01756234
IBS-ZINC00639282