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


AURORAFEINCHEMIE-ZINC06744056

 MMsINC code: MMs00480788
Type: Ionized
Formula: C16H22N3O4-
SMILES:   O(C(C)(C)C)C(=O)N1CCN(CC1C)c1ncc(cc1)C(=O)[O-]
InChI:   InChI=1/C16H23N3O4/c1-11-10-18(13-6-5-12(9-17-13)14(20)21)7-8-19(11)15(22)23-16(2,3)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,21)/p-1/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)=52.1683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.369 g/mol  logS: -2.19634  SlogP: 0.8907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473598  Sterimol/B1: 2.21067  Sterimol/B2: 3.34161  Sterimol/B3: 3.70859
  Sterimol/B4: 7.27395  Sterimol/L: 17.6089 
 
 Surface and Volume Properties
  Accessible surface: 579.704  Positive charged surface: 399.148  Negative charged surface: 180.555  Volume: 310.5
  Hydrophobic surface: 387.203  Hydrophilic surface: 192.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00480787
AURORAFEINCHEMIE-ZINC06744056