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


COMGENEX-ZINC06724018

 MMsINC code: MMs01194762
Type: Neutral
Formula: C23H27FN4O
SMILES:   Fc1ccc(cc1)Cn1ccnc1CN(C(=O)c1ccc(cc1)C)CCN(C)C
InChI:   InChI=1/C23H27FN4O/c1-18-4-8-20(9-5-18)23(29)28(15-14-26(2)3)17-22-25-12-13-27(22)16-19-6-10-21(24)11-7-19/h4-13H,14-17H2,1-3H3

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)=156.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.494 g/mol  logS: -3.95766  SlogP: 4.11572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219868  Sterimol/B1: 3.85634  Sterimol/B2: 4.48243  Sterimol/B3: 6.4442
  Sterimol/B4: 8.72368  Sterimol/L: 14.7885 
 
 Surface and Volume Properties
  Accessible surface: 680.019  Positive charged surface: 458.084  Negative charged surface: 221.934  Volume: 393.75
  Hydrophobic surface: 619.678  Hydrophilic surface: 60.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01194763
COMGENEX-ZINC06724018