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


CHEMDIV-ZINC06808957

 MMsINC code: MMs01036468
Type: Neutral
Formula: C27H30N4O
SMILES:   O=C(Nc1ccc(cc1)C)CCc1c(c2c(nc1C)n(nc2C)-c1cc(C)c(cc1)C)C
InChI:   InChI=1/C27H30N4O/c1-16-7-10-22(11-8-16)29-25(32)14-13-24-19(4)26-21(6)30-31(27(26)28-20(24)5)23-12-9-17(2)18(3)15-23/h7-12,15H,13-14H2,1-6H3,(H,29,32)

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)=149.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.564 g/mol  logS: -7.80023  SlogP: 5.84229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036164  Sterimol/B1: 3.50588  Sterimol/B2: 4.03451  Sterimol/B3: 4.05836
  Sterimol/B4: 6.94655  Sterimol/L: 22.9538 
 
 Surface and Volume Properties
  Accessible surface: 769.075  Positive charged surface: 464.67  Negative charged surface: 298.593  Volume: 438.25
  Hydrophobic surface: 712.389  Hydrophilic surface: 56.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.