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


CHEMDIV-ZINC04970267

 MMsINC code: MMs00975691
Type: Neutral
Formula: C27H25N3O
SMILES:   O(CC)c1cc2c3n(nc(c3cnc2cc1)-c1ccc(cc1)CC)-c1ccc(cc1)C
InChI:   InChI=1/C27H25N3O/c1-4-19-8-10-20(11-9-19)26-24-17-28-25-15-14-22(31-5-2)16-23(25)27(24)30(29-26)21-12-6-18(3)7-13-21/h6-17H,4-5H2,1-3H3

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)=144.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.517 g/mol  logS: -8.20984  SlogP: 6.51019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268259  Sterimol/B1: 2.43598  Sterimol/B2: 4.0158  Sterimol/B3: 6.56745
  Sterimol/B4: 6.57073  Sterimol/L: 20.5819 
 
 Surface and Volume Properties
  Accessible surface: 714.978  Positive charged surface: 449.082  Negative charged surface: 257.068  Volume: 412.5
  Hydrophobic surface: 627.929  Hydrophilic surface: 87.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.