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


PUBCHEM-ZINC06616339

 MMsINC code: MMs03821585
Type: Neutral
Formula: C18H25N3O4
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)NC(CC(C)C)C(O)=O)C2)=CC=C1
InChI:   InChI=1/C18H25N3O4/c1-11(2)6-14(17(23)24)19-18(25)20-8-12-7-13(10-20)15-4-3-5-16(22)21(15)9-12/h3-5,11-14H,6-10H2,1-2H3,(H,19,25)(H,23,24)/t12-,13+,14-/m1/s1

Download   format file 
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)=45.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.415 g/mol  logS: -2.67847  SlogP: 1.4293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283175  Sterimol/B1: 3.68791  Sterimol/B2: 3.74401  Sterimol/B3: 5.04036
  Sterimol/B4: 7.05323  Sterimol/L: 12.0064 
 
 Surface and Volume Properties
  Accessible surface: 531.833  Positive charged surface: 370.27  Negative charged surface: 161.563  Volume: 327.125
  Hydrophobic surface: 367.111  Hydrophilic surface: 164.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03821586
PUBCHEM-ZINC06616339