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


COMGENEX-ZINC06689139

 MMsINC code: MMs01184229
Type: Neutral
Formula: C25H37N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)C1CCCCC1)CC(C)C
InChI:   InChI=1/C25H37N3O/c1-18(2)13-25(29)28(22-9-7-6-8-10-22)17-24-26-11-12-27(24)16-23-20(4)14-19(3)15-21(23)5/h11-12,14-15,18,22H,6-10,13,16-17H2,1-5H3

Download   format file 
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)=129.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.591 g/mol  logS: -5.65544  SlogP: 6.09686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115862  Sterimol/B1: 3.54973  Sterimol/B2: 4.97082  Sterimol/B3: 5.34138
  Sterimol/B4: 5.96296  Sterimol/L: 17.2148 
 
 Surface and Volume Properties
  Accessible surface: 663.091  Positive charged surface: 489.384  Negative charged surface: 173.707  Volume: 425.5
  Hydrophobic surface: 594.737  Hydrophilic surface: 68.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.