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


PUBCHEM-ZINC05646979

 MMsINC code: MMs03333879
Type: Neutral
Formula: C25H24N4O
SMILES:   O=C1N=C2C(C=CC=C2)=C1NN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H24N4O/c30-25-23(21-13-7-8-14-22(21)26-25)27-29-17-15-28(16-18-29)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,24H,15-18H2,(H,26,27,30)

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)=154.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -5.23502  SlogP: 3.355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177552  Sterimol/B1: 2.36852  Sterimol/B2: 4.70808  Sterimol/B3: 5.22202
  Sterimol/B4: 9.33796  Sterimol/L: 15.7735 
 
 Surface and Volume Properties
  Accessible surface: 666.925  Positive charged surface: 407.242  Negative charged surface: 259.683  Volume: 395.75
  Hydrophobic surface: 566.771  Hydrophilic surface: 100.154
 
 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


MMs03333880
PUBCHEM-ZINC05646979