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


COMGENEX-ZINC06662951

 MMsINC code: MMs01176061
Type: Neutral
Formula: C18H23N3O2
SMILES:   O1CC(CC1)C(=O)N(Cc1nccn1C)CCc1ccccc1
InChI:   InChI=1/C18H23N3O2/c1-20-11-9-19-17(20)13-21(18(22)16-8-12-23-14-16)10-7-15-5-3-2-4-6-15/h2-6,9,11,16H,7-8,10,12-14H2,1H3/t16-/m0/s1

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)=67.4225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -1.83417  SlogP: 2.65347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868618  Sterimol/B1: 3.40573  Sterimol/B2: 3.65748  Sterimol/B3: 4.83647
  Sterimol/B4: 7.25593  Sterimol/L: 14.8037 
 
 Surface and Volume Properties
  Accessible surface: 570.155  Positive charged surface: 402.632  Negative charged surface: 167.523  Volume: 315.75
  Hydrophobic surface: 495.815  Hydrophilic surface: 74.34
 
 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.