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


COMGENEX-ZINC06712332

 MMsINC code: MMs01191812
Type: Neutral
Formula: C28H30N2O
SMILES:   O=C(NCCc1ccccc1)CC(c1ccc(cc1)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C28H30N2O/c1-3-30-20-26(24-11-7-8-12-27(24)30)25(23-15-13-21(2)14-16-23)19-28(31)29-18-17-22-9-5-4-6-10-22/h4-16,20,25H,3,17-19H2,1-2H3,(H,29,31)/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)=88.9704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.561 g/mol  logS: -5.93127  SlogP: 6.11689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103283  Sterimol/B1: 2.71138  Sterimol/B2: 5.56669  Sterimol/B3: 6.8169
  Sterimol/B4: 6.85865  Sterimol/L: 19.5697 
 
 Surface and Volume Properties
  Accessible surface: 766.926  Positive charged surface: 477.281  Negative charged surface: 284.253  Volume: 435.75
  Hydrophobic surface: 703.507  Hydrophilic surface: 63.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.