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


COMGENEX-ZINC06677180

 MMsINC code: MMs01179627
Type: Neutral
Formula: C25H24N2O2
SMILES:   o1c2c(cc1C(=O)N(Cc1ccncc1)C(CCc1ccccc1)C)cccc2
InChI:   InChI=1/C25H24N2O2/c1-19(11-12-20-7-3-2-4-8-20)27(18-21-13-15-26-16-14-21)25(28)24-17-22-9-5-6-10-23(22)29-24/h2-10,13-17,19H,11-12,18H2,1H3/t19-/m1/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)=112.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -5.89138  SlogP: 5.75787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167921  Sterimol/B1: 3.47137  Sterimol/B2: 3.73833  Sterimol/B3: 5.63361
  Sterimol/B4: 7.99598  Sterimol/L: 16.5758 
 
 Surface and Volume Properties
  Accessible surface: 649.946  Positive charged surface: 395.818  Negative charged surface: 248.596  Volume: 387.875
  Hydrophobic surface: 586.637  Hydrophilic surface: 63.309
 
 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.