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


COMGENEX-ZINC06765195

 MMsINC code: MMs01200661
Type: Tautomer
Formula: C24H30N4O3
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)NCCN(C)C)c1ccc(cc1)C
InChI:   InChI=1/C24H30N4O3/c1-17-9-11-19(12-10-17)20-16-22(31-27-20)24(30)26-21(15-18-7-5-4-6-8-18)23(29)25-13-14-28(2)3/h4-12,21-22H,13-16H2,1-3H3,(H,25,29)(H,26,30)/t21-,22-/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)=123.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -4.49442  SlogP: 1.89329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872311  Sterimol/B1: 2.21704  Sterimol/B2: 3.47819  Sterimol/B3: 5.39482
  Sterimol/B4: 12.1268  Sterimol/L: 18.5838 
 
 Surface and Volume Properties
  Accessible surface: 755.898  Positive charged surface: 519.363  Negative charged surface: 236.535  Volume: 424.25
  Hydrophobic surface: 657.161  Hydrophilic surface: 98.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01200660
COMGENEX-ZINC06765195