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


COMGENEX-ZINC06775224

 MMsINC code: MMs01207352
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(NC(C)c1ccccc1)CCN(CCC)c1nc(nc2c1cccc2)C1CC1
InChI:   InChI=1/C25H30N4O/c1-3-16-29(17-15-23(30)26-18(2)19-9-5-4-6-10-19)25-21-11-7-8-12-22(21)27-24(28-25)20-13-14-20/h4-12,18,20H,3,13-17H2,1-2H3,(H,26,30)/t18-/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)=105.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -5.34546  SlogP: 5.0866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149512  Sterimol/B1: 1.99445  Sterimol/B2: 5.56576  Sterimol/B3: 5.60572
  Sterimol/B4: 8.37027  Sterimol/L: 18.8305 
 
 Surface and Volume Properties
  Accessible surface: 751.612  Positive charged surface: 487.961  Negative charged surface: 261.768  Volume: 418.875
  Hydrophobic surface: 613.242  Hydrophilic surface: 138.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.