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


COMGENEX-ZINC00961453

 MMsINC code: MMs01128027
Type: Neutral
Formula: C25H26N4O2
SMILES:   O=C1N(CC(C)C)C(Nc2ccc(cc2)C(=O)NCc2cccnc2)c2c1cccc2
InChI:   InChI=1/C25H26N4O2/c1-17(2)16-29-23(21-7-3-4-8-22(21)25(29)31)28-20-11-9-19(10-12-20)24(30)27-15-18-6-5-13-26-14-18/h3-14,17,23,28H,15-16H2,1-2H3,(H,27,30)/t23-/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)=80.0841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -4.40559  SlogP: 4.596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112486  Sterimol/B1: 2.16909  Sterimol/B2: 3.69608  Sterimol/B3: 5.75908
  Sterimol/B4: 8.93215  Sterimol/L: 18.4579 
 
 Surface and Volume Properties
  Accessible surface: 712.923  Positive charged surface: 456.96  Negative charged surface: 255.962  Volume: 412.25
  Hydrophobic surface: 571.473  Hydrophilic surface: 141.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.