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


COMGENEX-ZINC04376673

 MMsINC code: MMs01134240
Type: Neutral
Formula: C20H28ClN3O
SMILES:   Clc1ccc(-n2nc(cc2NC(=O)CCCCCC)C(C)(C)C)cc1
InChI:   InChI=1/C20H28ClN3O/c1-5-6-7-8-9-19(25)22-18-14-17(20(2,3)4)23-24(18)16-12-10-15(21)11-13-16/h10-14H,5-9H2,1-4H3,(H,22,25)

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)=87.7463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.917 g/mol  logS: -5.97514  SlogP: 5.7321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354094  Sterimol/B1: 3.36164  Sterimol/B2: 3.74576  Sterimol/B3: 5.14736
  Sterimol/B4: 9.61011  Sterimol/L: 17.9581 
 
 Surface and Volume Properties
  Accessible surface: 686.71  Positive charged surface: 421.363  Negative charged surface: 265.347  Volume: 368.5
  Hydrophobic surface: 579.637  Hydrophilic surface: 107.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.