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


ENAMINE-ZINC05267092

 MMsINC code: MMs01605689
Type: Neutral
Formula: C21H25N5O3
SMILES:   O=C1N(CC(=O)NC2CCCC2)C(=O)N(c2ncn(c12)CC)Cc1ccccc1
InChI:   InChI=1/C21H25N5O3/c1-2-24-14-22-19-18(24)20(28)26(13-17(27)23-16-10-6-7-11-16)21(29)25(19)12-15-8-4-3-5-9-15/h3-5,8-9,14,16H,2,6-7,10-13H2,1H3,(H,23,27)

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)=12.9192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.463 g/mol  logS: -3.91193  SlogP: 3.077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739899  Sterimol/B1: 2.18767  Sterimol/B2: 2.50851  Sterimol/B3: 5.13277
  Sterimol/B4: 10.6665  Sterimol/L: 17.2929 
 
 Surface and Volume Properties
  Accessible surface: 667.549  Positive charged surface: 471.469  Negative charged surface: 196.08  Volume: 379.875
  Hydrophobic surface: 542.431  Hydrophilic surface: 125.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01605690
ENAMINE-ZINC05267092