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


MAYBRIDGE-ZINC01745298

 MMsINC code: MMs02158121
Type: Neutral
Formula: C18H17N3O2
SMILES:   OC(=O)c1ccc(\N=C\c2ccc(N(CCC#N)C)cc2)cc1
InChI:   InChI=1/C18H17N3O2/c1-21(12-2-11-19)17-9-3-14(4-10-17)13-20-16-7-5-15(6-8-16)18(22)23/h3-10,13H,2,12H2,1H3,(H,22,23)/b20-13+

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)=76.8497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -3.46572  SlogP: 3.48528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293614  Sterimol/B1: 2.50151  Sterimol/B2: 2.64009  Sterimol/B3: 3.54479
  Sterimol/B4: 7.20583  Sterimol/L: 18.9699 
 
 Surface and Volume Properties
  Accessible surface: 584.617  Positive charged surface: 365.431  Negative charged surface: 219.186  Volume: 305.5
  Hydrophobic surface: 385.766  Hydrophilic surface: 198.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02158122
MAYBRIDGE-ZINC01745298