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


COMGENEX-ZINC06687496

 MMsINC code: MMs01181835
Type: Neutral
Formula: C25H24N2O2
SMILES:   o1c2c(cc1C(=O)N(Cc1ncccc1)C(CCc1ccccc1)C)cccc2
InChI:   InChI=1/C25H24N2O2/c1-19(14-15-20-9-3-2-4-10-20)27(18-22-12-7-8-16-26-22)25(28)24-17-21-11-5-6-13-23(21)29-24/h2-13,16-17,19H,14-15,18H2,1H3/t19-/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)=123.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -6.0443  SlogP: 5.75787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138634  Sterimol/B1: 3.3231  Sterimol/B2: 3.88985  Sterimol/B3: 5.64164
  Sterimol/B4: 7.97181  Sterimol/L: 16.9175 
 
 Surface and Volume Properties
  Accessible surface: 648.638  Positive charged surface: 388.155  Negative charged surface: 255.229  Volume: 389.75
  Hydrophobic surface: 601.07  Hydrophilic surface: 47.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.