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


PUBCHEM-ZINC06069471

 MMsINC code: MMs03522368
Type: Ionized
Formula: C24H24N3O3-
SMILES:   Oc1ccc2N=C3C(c2c1\N=C(\CC(C)C)/C(=O)[O-])=C(C=1C(C=CN(C=1)C)
=C3C)C
InChI:   InChI=1/C24H25N3O3/c1-12(2)10-18(24(29)30)26-23-19(28)7-6-17-21(23)20-13(3)16-11-27(5)9-8-15(16)14(4)22(20)25-17/h6-9,11-12,28H,10H2,1-5H3,(H,29,30)/p-1/b26-18-

Download   format file 
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)=125.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.474 g/mol  logS: -5.68094  SlogP: 3.7934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632694  Sterimol/B1: 3.09413  Sterimol/B2: 4.25998  Sterimol/B3: 4.57786
  Sterimol/B4: 8.61686  Sterimol/L: 15.4888 
 
 Surface and Volume Properties
  Accessible surface: 641.764  Positive charged surface: 392.003  Negative charged surface: 240.023  Volume: 392
  Hydrophobic surface: 505.195  Hydrophilic surface: 136.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03522367
PUBCHEM-ZINC06069471