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


ALFAAESAR-ZINC05225829

 MMsINC code: MMs00025510
Type: Ionized
Formula: C26H21N2O4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[
O-]
InChI:   InChI=1/C26H22N2O4/c29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30)/p-1/t24-/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)=75.4636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.464 g/mol  logS: -6.4682  SlogP: 3.36757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189244  Sterimol/B1: 3.3465  Sterimol/B2: 4.02264  Sterimol/B3: 7.19914
  Sterimol/B4: 7.8079  Sterimol/L: 16.8639 
 
 Surface and Volume Properties
  Accessible surface: 679.275  Positive charged surface: 364.419  Negative charged surface: 301.781  Volume: 407.25
  Hydrophobic surface: 520.921  Hydrophilic surface: 158.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs00025509
ALFAAESAR-ZINC05225829