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


ENAMINE-ZINC05988550

 MMsINC code: MMs01649644
Type: Neutral
Formula: C15H19N3O
SMILES:   O=C(NCCCn1ccnc1)c1cccc(C)c1C
InChI:   InChI=1/C15H19N3O/c1-12-5-3-6-14(13(12)2)15(19)17-7-4-9-18-10-8-16-11-18/h3,5-6,8,10-11H,4,7,9H2,1-2H3,(H,17,19)

Download   format file 
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)=54.7601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.337 g/mol  logS: -2.97319  SlogP: 2.58644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318618  Sterimol/B1: 3.38894  Sterimol/B2: 3.678  Sterimol/B3: 3.82557
  Sterimol/B4: 5.1012  Sterimol/L: 17.1551 
 
 Surface and Volume Properties
  Accessible surface: 519.252  Positive charged surface: 367.67  Negative charged surface: 151.582  Volume: 266.5
  Hydrophobic surface: 450.652  Hydrophilic surface: 68.6
 
 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.