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


ENAMINE-ZINC05269030

 MMsINC code: MMs01606277
Type: Neutral
Formula: C21H24N5O3+
SMILES:   O=C(NNC(=O)CC(NC(=O)C)c1ccccc1)Cc1[nH+]c2c(n1C)cccc2
InChI:   InChI=1/C21H23N5O3/c1-14(27)22-17(15-8-4-3-5-9-15)12-20(28)24-25-21(29)13-19-23-16-10-6-7-11-18(16)26(19)2/h3-11,17H,12-13H2,1-2H3,(H,22,27)(H,24,28)(H,25,29)/p+1/t17-/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)=47.8236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.455 g/mol  logS: -3.82786  SlogP: 1.40447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584273  Sterimol/B1: 2.24156  Sterimol/B2: 4.26876  Sterimol/B3: 4.43466
  Sterimol/B4: 8.15663  Sterimol/L: 20.113 
 
 Surface and Volume Properties
  Accessible surface: 710.663  Positive charged surface: 462.655  Negative charged surface: 248.008  Volume: 385
  Hydrophobic surface: 512.481  Hydrophilic surface: 198.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01606278
ENAMINE-ZINC05269030