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


IBS-ZINC06664037

 MMsINC code: MMs01963402
Type: Ionized
Formula: C22H24N3O3-
SMILES:   O=C(Nc1cc2ncn(c2cc1)CCc1ccccc1)CC(CC(=O)[O-])(C)C
InChI:   InChI=1/C22H25N3O3/c1-22(2,14-21(27)28)13-20(26)24-17-8-9-19-18(12-17)23-15-25(19)11-10-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,24,26)(H,27,28)/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)=59.4944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.452 g/mol  logS: -4.98239  SlogP: 3.04017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202881  Sterimol/B1: 2.45705  Sterimol/B2: 4.0014  Sterimol/B3: 4.8168
  Sterimol/B4: 5.5682  Sterimol/L: 22.3456 
 
 Surface and Volume Properties
  Accessible surface: 678.316  Positive charged surface: 405.906  Negative charged surface: 272.41  Volume: 379.75
  Hydrophobic surface: 503.712  Hydrophilic surface: 174.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs01963401
IBS-ZINC06664037