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


PUBCHEM-ZINC05751783

 MMsINC code: MMs03371068
Type: Neutral
Formula: C21H24N4O
SMILES:   O1CCN(CC1)CCc1nc(Nc2cc(ccc2)C)c2c(n1)cccc2
InChI:   InChI=1/C21H24N4O/c1-16-5-4-6-17(15-16)22-21-18-7-2-3-8-19(18)23-20(24-21)9-10-25-11-13-26-14-12-25/h2-8,15H,9-14H2,1H3,(H,22,23,24)

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)=94.5123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -4.59614  SlogP: 3.55649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080354  Sterimol/B1: 2.32347  Sterimol/B2: 2.71267  Sterimol/B3: 4.77978
  Sterimol/B4: 11.9389  Sterimol/L: 15.2407 
 
 Surface and Volume Properties
  Accessible surface: 640.466  Positive charged surface: 450.955  Negative charged surface: 184.4  Volume: 351.5
  Hydrophobic surface: 586.101  Hydrophilic surface: 54.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03371069
PUBCHEM-ZINC05751783