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


PUBCHEM-ZINC03790681

 MMsINC code: MMs03076254
Type: Neutral
Formula: C24H21N3O2
SMILES:   OC(=O)c1ccccc1-c1ccc(cc1)Cn1c2nccc(c2nc1C1CC1)C
InChI:   InChI=1/C24H21N3O2/c1-15-12-13-25-23-21(15)26-22(18-10-11-18)27(23)14-16-6-8-17(9-7-16)19-4-2-3-5-20(19)24(28)29/h2-9,12-13,18H,10-11,14H2,1H3,(H,28,29)

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)=112.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -6.29545  SlogP: 5.29702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120291  Sterimol/B1: 2.34361  Sterimol/B2: 3.37522  Sterimol/B3: 5.9439
  Sterimol/B4: 8.23351  Sterimol/L: 16.894 
 
 Surface and Volume Properties
  Accessible surface: 661.834  Positive charged surface: 425.328  Negative charged surface: 233.453  Volume: 376.875
  Hydrophobic surface: 519.819  Hydrophilic surface: 142.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03076255
PUBCHEM-ZINC03790681