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


CHEMDIV-ZINC02466007

 MMsINC code: MMs00878289
Type: Neutral
Formula: C18H21N3O3
SMILES:   o1nc(c2CCc3cc(OC)ccc3-c12)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C18H21N3O3/c1-20-7-9-21(10-8-20)18(22)16-15-5-3-12-11-13(23-2)4-6-14(12)17(15)24-19-16/h4,6,11H,3,5,7-10H2,1-2H3

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)=125.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -3.24893  SlogP: 1.83634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246433  Sterimol/B1: 2.54608  Sterimol/B2: 2.66934  Sterimol/B3: 4.02724
  Sterimol/B4: 5.81302  Sterimol/L: 19.261 
 
 Surface and Volume Properties
  Accessible surface: 573.668  Positive charged surface: 457.684  Negative charged surface: 115.984  Volume: 310
  Hydrophobic surface: 511.82  Hydrophilic surface: 61.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00878290
CHEMDIV-ZINC02466007