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


PUBCHEM-ZINC01340559

 MMsINC code: MMs02797911
Type: Neutral
Formula: C18H21N3O2
SMILES:   O1CCN(CC1)C(=O)c1cccnc1Nc1ccc(cc1C)C
InChI:   InChI=1/C18H21N3O2/c1-13-5-6-16(14(2)12-13)20-17-15(4-3-7-19-17)18(22)21-8-10-23-11-9-21/h3-7,12H,8-11H2,1-2H3,(H,19,20)

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)=107.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -3.02433  SlogP: 2.91444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068175  Sterimol/B1: 3.60383  Sterimol/B2: 4.18684  Sterimol/B3: 4.26749
  Sterimol/B4: 6.53963  Sterimol/L: 15.0941 
 
 Surface and Volume Properties
  Accessible surface: 554.815  Positive charged surface: 397.457  Negative charged surface: 157.358  Volume: 307.625
  Hydrophobic surface: 505.187  Hydrophilic surface: 49.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.