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


PUBCHEM-ZINC03765515

 MMsINC code: MMs03074613
Type: Neutral
Formula: C30H28N4O3
SMILES:   O(C)c1cc2c([nH]cc2CCNC(=O)/C(/NC(=O)c2ccccc2)=C/c2c3c(n(c2)C
)cccc3)cc1
InChI:   InChI=1/C30H28N4O3/c1-34-19-22(24-10-6-7-11-28(24)34)16-27(33-29(35)20-8-4-3-5-9-20)30(36)31-15-14-21-18-32-26-13-12-23(37-2)17-25(21)26/h3-13,16-19,32H,14-15H2,1-2H3,(H,31,36)(H,33,35)/b27-16-

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)=137.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.579 g/mol  logS: -6.39641  SlogP: 5.15717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766728  Sterimol/B1: 4.87431  Sterimol/B2: 4.97584  Sterimol/B3: 7.16481
  Sterimol/B4: 7.70661  Sterimol/L: 19.8104 
 
 Surface and Volume Properties
  Accessible surface: 820.699  Positive charged surface: 503.531  Negative charged surface: 306.794  Volume: 481.5
  Hydrophobic surface: 694.451  Hydrophilic surface: 126.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.