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


PUBCHEM-ZINC05310077

 MMsINC code: MMs03236878
Type: Neutral
Formula: C18H21N3O
SMILES:   Oc1c(cccc1C)C(n1nnc2c1cccc2)CCCC
InChI:   InChI=1/C18H21N3O/c1-3-4-11-16(14-9-7-8-13(2)18(14)22)21-17-12-6-5-10-15(17)19-20-21/h5-10,12,16,22H,3-4,11H2,1-2H3/t16-/m1/s1

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)=62.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.386 g/mol  logS: -4.17651  SlogP: 4.32042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229175  Sterimol/B1: 2.37896  Sterimol/B2: 3.39281  Sterimol/B3: 5.28658
  Sterimol/B4: 9.40429  Sterimol/L: 14.0104 
 
 Surface and Volume Properties
  Accessible surface: 554.713  Positive charged surface: 333.143  Negative charged surface: 221.57  Volume: 304
  Hydrophobic surface: 457.958  Hydrophilic surface: 96.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.