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


CHEMDIV-ZINC03050913

 MMsINC code: MMs00908492
Type: Neutral
Formula: C20H28N4O2
SMILES:   O(CC)c1ccc(NC(=O)N(C(C)c2ccncc2)CCN(C)C)cc1
InChI:   InChI=1/C20H28N4O2/c1-5-26-19-8-6-18(7-9-19)22-20(25)24(15-14-23(3)4)16(2)17-10-12-21-13-11-17/h6-13,16H,5,14-15H2,1-4H3,(H,22,25)/t16-/m1/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)=82.6 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: 0.101407  Sterimol/B1: 4.12172  Sterimol/B2: 4.61986  Sterimol/B3: 4.64966
  Sterimol/B4: 7.18388  Sterimol/L: 18.4306 
 
 Surface and Volume Properties
  Accessible surface: 661.768  Positive charged surface: 496.02  Negative charged surface: 165.748  Volume: 367.375
  Hydrophobic surface: 575.816  Hydrophilic surface: 85.952
 
 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


MMs00908493
CHEMDIV-ZINC03050913