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


ENAMINE-ZINC05062649

 MMsINC code: MMs01581293
Type: Neutral
Formula: C17H23N3O4
SMILES:   O=C(NCCC(=O)NC1CCCCC1C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H23N3O4/c1-12-4-2-3-5-15(12)19-16(21)10-11-18-17(22)13-6-8-14(9-7-13)20(23)24/h6-9,12,15H,2-5,10-11H2,1H3,(H,18,22)(H,19,21)/t12-,15-/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)=54.8891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.388 g/mol  logS: -4.04864  SlogP: 2.4096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311788  Sterimol/B1: 2.32521  Sterimol/B2: 2.45593  Sterimol/B3: 4.6417
  Sterimol/B4: 5.87899  Sterimol/L: 20.6296 
 
 Surface and Volume Properties
  Accessible surface: 607.769  Positive charged surface: 367.756  Negative charged surface: 240.013  Volume: 316.375
  Hydrophobic surface: 425.383  Hydrophilic surface: 182.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.