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


PUBCHEM-ZINC03703308

 MMsINC code: MMs03049856
Type: Neutral
Formula: C19H19N3O
SMILES:   O(CC)c1cc2c(cc1)C(NCC2)c1nc2c(nc1)cccc2
InChI:   InChI=1/C19H19N3O/c1-2-23-14-7-8-15-13(11-14)9-10-20-19(15)18-12-21-16-5-3-4-6-17(16)22-18/h3-8,11-12,19-20H,2,9-10H2,1H3/t19-/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)=107.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.381 g/mol  logS: -2.90686  SlogP: 3.35907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118821  Sterimol/B1: 2.4512  Sterimol/B2: 3.92635  Sterimol/B3: 4.13991
  Sterimol/B4: 8.87424  Sterimol/L: 15.3156 
 
 Surface and Volume Properties
  Accessible surface: 568.086  Positive charged surface: 393.9  Negative charged surface: 174.186  Volume: 302.25
  Hydrophobic surface: 481.409  Hydrophilic surface: 86.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs03049857
PUBCHEM-ZINC03703308