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


CHEMDIV-ZINC02933979

 MMsINC code: MMs00893909
Type: Neutral
Formula: C20H28N4O2
SMILES:   O(CC)c1ccc(NC(=O)N(C(C)c2cccnc2)CCN(C)C)cc1
InChI:   InChI=1/C20H28N4O2/c1-5-26-19-10-8-18(9-11-19)22-20(25)24(14-13-23(3)4)16(2)17-7-6-12-21-15-17/h6-12,15-16H,5,13-14H2,1-4H3,(H,22,25)/t16-/m0/s1

Download   format file 
Drug Similarity  |  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)=95.6328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -2.43465  SlogP: 3.7325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952273  Sterimol/B1: 3.9447  Sterimol/B2: 4.42963  Sterimol/B3: 6.4906
  Sterimol/B4: 6.70709  Sterimol/L: 16.6431 
 
 Surface and Volume Properties
  Accessible surface: 646.601  Positive charged surface: 478.865  Negative charged surface: 167.736  Volume: 365.75
  Hydrophobic surface: 560.008  Hydrophilic surface: 86.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00893910
CHEMDIV-ZINC02933979