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


PUBCHEM-ZINC05141658

 MMsINC code: MMs03213309
Type: Neutral
Formula: C14H18N2O3
SMILES:   O1C2N(c3c(cc(OC(=O)NC)cc3)C2(CC1)C)C
InChI:   InChI=1/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/t12-,14+/m1/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)=131.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -2.13385  SlogP: 1.8587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791234  Sterimol/B1: 2.10814  Sterimol/B2: 3.11362  Sterimol/B3: 4.89912
  Sterimol/B4: 6.26447  Sterimol/L: 14.7597 
 
 Surface and Volume Properties
  Accessible surface: 488.98  Positive charged surface: 384.007  Negative charged surface: 104.973  Volume: 254.125
  Hydrophobic surface: 387.657  Hydrophilic surface: 101.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.