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


COMGENEX-ZINC06690229

 MMsINC code: MMs01185509
Type: Neutral
Formula: C20H27N3O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1C)C)C(C)C)C1CC1
InChI:   InChI=1/C20H27N3O/c1-14(2)23(20(24)17-7-8-17)13-19-21-9-10-22(19)12-18-11-15(3)5-6-16(18)4/h5-6,9-11,14,17H,7-8,12-13H2,1-4H3

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)=106.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -3.43409  SlogP: 4.22804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176203  Sterimol/B1: 2.25967  Sterimol/B2: 2.75668  Sterimol/B3: 5.83961
  Sterimol/B4: 9.14254  Sterimol/L: 14.0326 
 
 Surface and Volume Properties
  Accessible surface: 585.935  Positive charged surface: 390.027  Negative charged surface: 195.908  Volume: 345.625
  Hydrophobic surface: 468.188  Hydrophilic surface: 117.747
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.