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


ENAMINE-ZINC03420625

 MMsINC code: MMs01431723
Type: Neutral
Formula: C14H21N5O2
SMILES:   O=C(NC(=O)NC)C(N1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C14H21N5O2/c1-11(13(20)17-14(21)15-2)18-7-9-19(10-8-18)12-5-3-4-6-16-12/h3-6,11H,7-10H2,1-2H3,(H2,15,17,20,21)/t11-/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)=109.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.355 g/mol  logS: -1.14045  SlogP: 0.0477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415585  Sterimol/B1: 2.28768  Sterimol/B2: 2.29698  Sterimol/B3: 4.46546
  Sterimol/B4: 6.5539  Sterimol/L: 18.3348 
 
 Surface and Volume Properties
  Accessible surface: 538.953  Positive charged surface: 423.706  Negative charged surface: 115.248  Volume: 282.25
  Hydrophobic surface: 399.364  Hydrophilic surface: 139.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01431724
ENAMINE-ZINC03420625