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


CHEMDIV-ZINC02058490

 MMsINC code: MMs00870132
Type: Neutral
Formula: C20H28N2O
SMILES:   o1nc(nc1-c1ccc(cc1)C1CCC(CC1)CCC)CCC
InChI:   InChI=1/C20H28N2O/c1-3-5-15-7-9-16(10-8-15)17-11-13-18(14-12-17)20-21-19(6-4-2)22-23-20/h11-16H,3-10H2,1-2H3/t15-,16+

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)=71.6414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.457 g/mol  logS: -8.55483  SlogP: 5.76297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397773  Sterimol/B1: 3.42385  Sterimol/B2: 3.80751  Sterimol/B3: 3.82901
  Sterimol/B4: 6.87581  Sterimol/L: 18.343 
 
 Surface and Volume Properties
  Accessible surface: 611.241  Positive charged surface: 428.143  Negative charged surface: 183.098  Volume: 333.375
  Hydrophobic surface: 514.246  Hydrophilic surface: 96.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.