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


COMGENEX-ZINC06765231

 MMsINC code: MMs01200691
Type: Neutral
Formula: C19H26N4O2
SMILES:   O(C)c1ccc(-n2ncc(C(=O)N3CCN(CC3)C)c2C(C)C)cc1
InChI:   InChI=1/C19H26N4O2/c1-14(2)18-17(19(24)22-11-9-21(3)10-12-22)13-20-23(18)15-5-7-16(25-4)8-6-15/h5-8,13-14H,9-12H2,1-4H3

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)=121.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -2.39297  SlogP: 2.3919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879871  Sterimol/B1: 2.34499  Sterimol/B2: 3.94139  Sterimol/B3: 5.85906
  Sterimol/B4: 6.20428  Sterimol/L: 17.9837 
 
 Surface and Volume Properties
  Accessible surface: 596.255  Positive charged surface: 461.957  Negative charged surface: 134.297  Volume: 344.625
  Hydrophobic surface: 516.261  Hydrophilic surface: 79.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01200692
COMGENEX-ZINC06765231