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


PUBCHEM-ZINC06417610

 MMsINC code: MMs03718739
Type: Neutral
Formula: C19H25N3O
SMILES:   O=C(N)c1c(-c2cccnc2)c(n(CC=C)c1C)CCCCC
InChI:   InChI=1/C19H25N3O/c1-4-6-7-10-16-18(15-9-8-11-21-13-15)17(19(20)23)14(3)22(16)12-5-2/h5,8-9,11,13H,2,4,6-7,10,12H2,1,3H3,(H2,20,23)

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)=56.0945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -4.01291  SlogP: 4.14249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142416  Sterimol/B1: 3.36511  Sterimol/B2: 4.35047  Sterimol/B3: 5.50104
  Sterimol/B4: 8.03543  Sterimol/L: 14.3272 
 
 Surface and Volume Properties
  Accessible surface: 600.826  Positive charged surface: 419.557  Negative charged surface: 181.269  Volume: 331.75
  Hydrophobic surface: 413.687  Hydrophilic surface: 187.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.