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


CHEMBRIDGE-ZINC02346036

 MMsINC code: MMs00707803
Type: Neutral
Formula: C27H27N3O
SMILES:   O=C(C(N1CCN(CC1)c1ccccc1)c1ccccc1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C27H27N3O/c1-20-25(23-14-8-9-15-24(23)28-20)27(31)26(21-10-4-2-5-11-21)30-18-16-29(17-19-30)22-12-6-3-7-13-22/h2-15,26,28H,16-19H2,1H3/t26-/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)=195.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -5.82946  SlogP: 5.31802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675657  Sterimol/B1: 2.49559  Sterimol/B2: 2.72773  Sterimol/B3: 4.47559
  Sterimol/B4: 9.9991  Sterimol/L: 19.3854 
 
 Surface and Volume Properties
  Accessible surface: 675.085  Positive charged surface: 412.964  Negative charged surface: 259.619  Volume: 417.125
  Hydrophobic surface: 615.237  Hydrophilic surface: 59.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.