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


PUBCHEM-ZINC05626523

 MMsINC code: MMs03328833
Type: Neutral
Formula: C21H27N3O2
SMILES:   Oc1nc(nc2c1cccc2)C1CCCCC1C(=O)NC1CCCCC1
InChI:   InChI=1/C21H27N3O2/c25-20(22-14-8-2-1-3-9-14)16-11-5-4-10-15(16)19-23-18-13-7-6-12-17(18)21(26)24-19/h6-7,12-16H,1-5,8-11H2,(H,22,25)(H,23,24,26)/t15-,16+/m1/s1

Download   format file 
Drug Similarity  |  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)=58.0912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -4.80815  SlogP: 4.0581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154094  Sterimol/B1: 2.35598  Sterimol/B2: 3.73494  Sterimol/B3: 4.73423
  Sterimol/B4: 8.86591  Sterimol/L: 15.2316 
 
 Surface and Volume Properties
  Accessible surface: 615.182  Positive charged surface: 445.784  Negative charged surface: 163.923  Volume: 348.125
  Hydrophobic surface: 525.473  Hydrophilic surface: 89.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.