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


COMGENEX-ZINC04794033

 MMsINC code: MMs01161267
Type: Neutral
Formula: C25H21N3O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)c1ccc(cc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H21N3O2/c29-25(21-15-13-19(14-16-21)18-8-3-1-4-9-18)28-17-7-12-22(28)24-26-23(27-30-24)20-10-5-2-6-11-20/h1-6,8-11,13-16,22H,7,12,17H2/t22-/m1/s1

Download   format file 
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)=177.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.462 g/mol  logS: -7.97053  SlogP: 5.4764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256648  Sterimol/B1: 3.19241  Sterimol/B2: 3.49581  Sterimol/B3: 3.57659
  Sterimol/B4: 7.81508  Sterimol/L: 21.0947 
 
 Surface and Volume Properties
  Accessible surface: 683.579  Positive charged surface: 368.185  Negative charged surface: 304.323  Volume: 384.875
  Hydrophobic surface: 618.519  Hydrophilic surface: 65.06
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.