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


IBS-ZINC05573465

 MMsINC code: MMs01956497
Type: Ionized
Formula: C24H30N3O2+
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCC[NH+](CC)CC
InChI:   InChI=1/C24H29N3O2/c1-4-27(5-2)16-8-15-25-24(28)21-17-23(18-11-13-19(29-3)14-12-18)26-22-10-7-6-9-20(21)22/h6-7,9-14,17H,4-5,8,15-16H2,1-3H3,(H,25,28)/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)=72.7437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.523 g/mol  logS: -5.2948  SlogP: 2.955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409482  Sterimol/B1: 2.05811  Sterimol/B2: 5.55363  Sterimol/B3: 6.20392
  Sterimol/B4: 8.77749  Sterimol/L: 18.1172 
 
 Surface and Volume Properties
  Accessible surface: 751.165  Positive charged surface: 520.883  Negative charged surface: 221.802  Volume: 409.75
  Hydrophobic surface: 622.817  Hydrophilic surface: 128.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01956496
IBS-ZINC05573465