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


PUBCHEM-ZINC03870364

 MMsINC code: MMs03079508
Type: Neutral
Formula: C26H21N5O2
SMILES:   O1c2cc(Cn3c(CNC4CCN(c5c6c(ccc1c6)ccc5)C4=O)cnc3)ccc2C#N
InChI:   InChI=1/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m0/s1

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)=156.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.487 g/mol  logS: -6.1515  SlogP: 4.48988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103741  Sterimol/B1: 3.61444  Sterimol/B2: 4.66889  Sterimol/B3: 5.6092
  Sterimol/B4: 7.34692  Sterimol/L: 15.3753 
 
 Surface and Volume Properties
  Accessible surface: 611.067  Positive charged surface: 381.882  Negative charged surface: 219.741  Volume: 407
  Hydrophobic surface: 477.146  Hydrophilic surface: 133.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03079509
PUBCHEM-ZINC03870364