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


CHEMDIV-ZINC06806932

 MMsINC code: MMs01034387
Type: Neutral
Formula: C20H27N3O2
SMILES:   O(CC)c1ccc(cc1)CNC(=O)Cn1nc2CCCCCCc2c1
InChI:   InChI=1/C20H27N3O2/c1-2-25-18-11-9-16(10-12-18)13-21-20(24)15-23-14-17-7-5-3-4-6-8-19(17)22-23/h9-12,14H,2-8,13,15H2,1H3,(H,21,24)

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)=78.2783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -4.15224  SlogP: 3.78994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405175  Sterimol/B1: 3.25968  Sterimol/B2: 4.17842  Sterimol/B3: 4.18049
  Sterimol/B4: 4.44431  Sterimol/L: 20.6641 
 
 Surface and Volume Properties
  Accessible surface: 655.101  Positive charged surface: 483.463  Negative charged surface: 171.638  Volume: 349.125
  Hydrophobic surface: 552.126  Hydrophilic surface: 102.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.