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


PUBCHEM-ZINC01858287

 MMsINC code: MMs02828394
Type: Neutral
Formula: C28H21N3O2
SMILES:   O=C1N(C(=O)C=C1c1c2c(n(C)c1-c1n(c3c(c1)cccc3)C)cccc2)c1ccccc
1
InChI:   InChI=1/C28H21N3O2/c1-29-22-14-8-6-10-18(22)16-24(29)27-26(20-13-7-9-15-23(20)30(27)2)21-17-25(32)31(28(21)33)19-11-4-3-5-12-19/h3-17H,1-2H3

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)=99.4382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.495 g/mol  logS: -7.03224  SlogP: 6.0122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133063  Sterimol/B1: 3.11818  Sterimol/B2: 5.57628  Sterimol/B3: 6.35532
  Sterimol/B4: 9.23239  Sterimol/L: 15.7657 
 
 Surface and Volume Properties
  Accessible surface: 691.769  Positive charged surface: 390.553  Negative charged surface: 291.676  Volume: 418.75
  Hydrophobic surface: 634.138  Hydrophilic surface: 57.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.