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


COMGENEX-ZINC04381064

 MMsINC code: MMs01135431
Type: Tautomer
Formula: C24H29N3O3
SMILES:   O1C(CN(CC1C)C(=O)CC(c1cc(OC)ccc1)c1n2c(nc1)C=C(C=C2)C)C
InChI:   InChI=1/C24H29N3O3/c1-16-8-9-27-22(13-25-23(27)10-16)21(19-6-5-7-20(11-19)29-4)12-24(28)26-14-17(2)30-18(3)15-26/h5-11,13,17-18,21H,12,14-15H2,1-4H3/t17-,18-,21+/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)=111.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -3.72131  SlogP: 3.9371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154666  Sterimol/B1: 2.57119  Sterimol/B2: 3.75091  Sterimol/B3: 5.62695
  Sterimol/B4: 11.2321  Sterimol/L: 16.3126 
 
 Surface and Volume Properties
  Accessible surface: 704.619  Positive charged surface: 497.517  Negative charged surface: 207.102  Volume: 408.125
  Hydrophobic surface: 607.55  Hydrophilic surface: 97.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01135430
COMGENEX-ZINC04381064