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


COMGENEX-ZINC06739916

 MMsINC code: MMs01198769
Type: Neutral
Formula: C29H36N2O
SMILES:   O=C(N(Cc1n(ccc1)Cc1cc(ccc1)C)CC=C)c1ccc(cc1)CCCCCC
InChI:   InChI=1/C29H36N2O/c1-4-6-7-8-12-25-15-17-27(18-16-25)29(32)31(19-5-2)23-28-14-10-20-30(28)22-26-13-9-11-24(3)21-26/h5,9-11,13-18,20-21H,2,4,6-8,12,19,22-23H2,1,3H3

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)=137.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.62 g/mol  logS: -7.47114  SlogP: 7.32879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677603  Sterimol/B1: 4.10264  Sterimol/B2: 4.12677  Sterimol/B3: 6.43853
  Sterimol/B4: 6.8321  Sterimol/L: 23.6548 
 
 Surface and Volume Properties
  Accessible surface: 806.247  Positive charged surface: 510.37  Negative charged surface: 295.877  Volume: 467.25
  Hydrophobic surface: 679.187  Hydrophilic surface: 127.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.