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


PUBCHEM-ZINC05930655

 MMsINC code: MMs03449280
Type: Neutral
Formula: C23H25N3
SMILES:   n1c2c(cc(cc2)C2CCCCC2)c(N\N=C\c2ccccc2)cc1C
InChI:   InChI=1/C23H25N3/c1-17-14-23(26-24-16-18-8-4-2-5-9-18)21-15-20(12-13-22(21)25-17)19-10-6-3-7-11-19/h2,4-5,8-9,12-16,19H,3,6-7,10-11H2,1H3,(H,25,26)/b24-16+

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)=91.9492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.474 g/mol  logS: -6.85682  SlogP: 6.03692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305346  Sterimol/B1: 2.30373  Sterimol/B2: 3.62452  Sterimol/B3: 3.62487
  Sterimol/B4: 10.3085  Sterimol/L: 18.7059 
 
 Surface and Volume Properties
  Accessible surface: 656.397  Positive charged surface: 427.678  Negative charged surface: 223.127  Volume: 361.75
  Hydrophobic surface: 605.28  Hydrophilic surface: 51.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.