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


PUBCHEM-ZINC06381352

 MMsINC code: MMs03695718
Type: Neutral
Formula: C17H23N3O
SMILES:   O=C1N2c3c(CN(CC2CCC)CC(C)=C)cccc3N1
InChI:   InChI=1/C17H23N3O/c1-4-6-14-11-19(9-12(2)3)10-13-7-5-8-15-16(13)20(14)17(21)18-15/h5,7-8,14H,2,4,6,9-11H2,1,3H3,(H,18,21)/t14-/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)=98.3202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.391 g/mol  logS: -3.07823  SlogP: 3.8653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977518  Sterimol/B1: 3.46892  Sterimol/B2: 3.49038  Sterimol/B3: 3.5378
  Sterimol/B4: 8.13342  Sterimol/L: 12.711 
 
 Surface and Volume Properties
  Accessible surface: 527.183  Positive charged surface: 360.143  Negative charged surface: 167.04  Volume: 292.75
  Hydrophobic surface: 390.847  Hydrophilic surface: 136.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03695719
PUBCHEM-ZINC06381352