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


PUBCHEM-ZINC03625098

 MMsINC code: MMs03025620
Type: Tautomer
Formula: C31H32N4O3
SMILES:   O=C(N(CCC(C)C)C)c1cc(N(Cc2cc3c(cc2)cccc3)C(=O)\C=C(\O)/c2ncc
cn2)ccc1
InChI:   InChI=1/C31H32N4O3/c1-22(2)14-17-34(3)31(38)26-10-6-11-27(19-26)35(29(37)20-28(36)30-32-15-7-16-33-30)21-23-12-13-24-8-4-5-9-25(24)18-23/h4-13,15-16,18-20,22,36H,14,17,21H2,1-3H3/b28-20+

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)=183.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.622 g/mol  logS: -7.4088  SlogP: 6.1466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226092  Sterimol/B1: 4.27663  Sterimol/B2: 6.97212  Sterimol/B3: 7.21656
  Sterimol/B4: 8.94205  Sterimol/L: 16.5752 
 
 Surface and Volume Properties
  Accessible surface: 846.486  Positive charged surface: 564.438  Negative charged surface: 272.718  Volume: 503.5
  Hydrophobic surface: 696.887  Hydrophilic surface: 149.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03025617
PUBCHEM-ZINC03625098