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


COMGENEX-ZINC06727304

 MMsINC code: MMs01195527
Type: Neutral
Formula: C24H28N4O2
SMILES:   o1nc(-c2ccccc2)c(CN(C(=O)c2nn(C)c(c2)C)CC2CCC=CC2)c1C
InChI:   InChI=1/C24H28N4O2/c1-17-14-22(25-27(17)3)24(29)28(15-19-10-6-4-7-11-19)16-21-18(2)30-26-23(21)20-12-8-5-9-13-20/h4-6,8-9,12-14,19H,7,10-11,15-16H2,1-3H3/t19-/m0/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)=110.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -4.35425  SlogP: 5.31624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215863  Sterimol/B1: 1.969  Sterimol/B2: 4.55685  Sterimol/B3: 4.85798
  Sterimol/B4: 11.4529  Sterimol/L: 14.4578 
 
 Surface and Volume Properties
  Accessible surface: 659.202  Positive charged surface: 422.376  Negative charged surface: 236.825  Volume: 402.25
  Hydrophobic surface: 571.842  Hydrophilic surface: 87.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.