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


CHEMBLOCK-ZINC04632170

 MMsINC code: MMs00567262
Type: Neutral
Formula: C27H26N4O
SMILES:   O=C(Nc1ccc(cc1C)C)C=1C(n2c3c(nc2NC=1C)cccc3)c1ccc(cc1)C
InChI:   InChI=1/C27H26N4O/c1-16-9-12-20(13-10-16)25-24(26(32)29-21-14-11-17(2)15-18(21)3)19(4)28-27-30-22-7-5-6-8-23(22)31(25)27/h5-15,25H,1-4H3,(H,28,30)(H,29,32)/t25-/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)=94.0038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.532 g/mol  logS: -7.70659  SlogP: 5.98466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131547  Sterimol/B1: 2.03461  Sterimol/B2: 3.16957  Sterimol/B3: 5.47185
  Sterimol/B4: 10.4872  Sterimol/L: 18.3486 
 
 Surface and Volume Properties
  Accessible surface: 682.392  Positive charged surface: 414.403  Negative charged surface: 267.99  Volume: 422.75
  Hydrophobic surface: 600.285  Hydrophilic surface: 82.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.