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


NCID-ZINC01702499

 MMsINC code: MMs02331824
Type: Neutral
Formula: C28H30N8O2
SMILES:   O=C(Nc1cc(ccc1)C=1NCCCN=1)Nc1ccc(NC(=O)Nc2ccc(cc2)C=2NCCCN=2
)cc1
InChI:   InChI=1/C28H30N8O2/c37-27(33-21-8-6-19(7-9-21)25-29-14-2-15-30-25)34-22-10-12-23(13-11-22)35-28(38)36-24-5-1-4-20(18-24)26-31-16-3-17-32-26/h1,4-13,18H,2-3,14-17H2,(H,29,30)(H,31,32)(H2,33,34,37)(H2,35,36,38)

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)=101.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.602 g/mol  logS: -6.30224  SlogP: 4.4544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250122  Sterimol/B1: 2.097  Sterimol/B2: 5.22303  Sterimol/B3: 7.073
  Sterimol/B4: 7.55212  Sterimol/L: 22.2789 
 
 Surface and Volume Properties
  Accessible surface: 876.849  Positive charged surface: 628.621  Negative charged surface: 248.229  Volume: 483.375
  Hydrophobic surface: 674.995  Hydrophilic surface: 201.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules: no related molecules available.