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


COMGENEX-ZINC06662975

 MMsINC code: MMs01176085
Type: Neutral
Formula: C25H26N2O2
SMILES:   O1CCc2cc(ccc12)C(=O)N(Cc1ncccc1)C(CCc1ccccc1)C
InChI:   InChI=1/C25H26N2O2/c1-19(10-11-20-7-3-2-4-8-20)27(18-23-9-5-6-15-26-23)25(28)22-12-13-24-21(17-22)14-16-29-24/h2-9,12-13,15,17,19H,10-11,14,16,18H2,1H3/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)=230.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -4.6803  SlogP: 4.94654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151551  Sterimol/B1: 2.91241  Sterimol/B2: 4.72655  Sterimol/B3: 6.1059
  Sterimol/B4: 8.81584  Sterimol/L: 16.3192 
 
 Surface and Volume Properties
  Accessible surface: 656.182  Positive charged surface: 423.212  Negative charged surface: 232.97  Volume: 389.125
  Hydrophobic surface: 601.96  Hydrophilic surface: 54.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.