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


COMGENEX-ZINC05090993

 MMsINC code: MMs01173495
Type: Neutral
Formula: C24H36N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)CC(C)C)CN(C(CC)C)C(=O)Nc1ccccc1C
InChI:   InChI=1/C24H36N4O2/c1-7-20(5)28(24(30)25-22-13-9-8-11-19(22)4)17-23(29)27(15-18(2)3)16-21-12-10-14-26(21)6/h8-14,18,20H,7,15-17H2,1-6H3,(H,25,30)/t20-/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)=86.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -3.39424  SlogP: 5.27632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10847  Sterimol/B1: 2.4588  Sterimol/B2: 2.746  Sterimol/B3: 5.41029
  Sterimol/B4: 10.5144  Sterimol/L: 15.9058 
 
 Surface and Volume Properties
  Accessible surface: 696.114  Positive charged surface: 459.258  Negative charged surface: 236.856  Volume: 436
  Hydrophobic surface: 579.215  Hydrophilic surface: 116.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.