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


NCID-ZINC05085429

 MMsINC code: MMs02438828
Type: Neutral
Formula: C26H36N4O2
SMILES:   O=C(NC1CC(CC(C1)(C)C)(CNC(=O)Nc1ccc(cc1)C)C)Nc1ccc(cc1)C
InChI:   InChI=1/C26H36N4O2/c1-18-6-10-20(11-7-18)28-23(31)27-17-26(5)15-22(14-25(3,4)16-26)30-24(32)29-21-12-8-19(2)9-13-21/h6-13,22H,14-17H2,1-5H3,(H2,27,28,31)(H2,29,30,32)/t22-,26+/m0/s1

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)=83.5175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.6 g/mol  logS: -6.47814  SlogP: 5.83164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412292  Sterimol/B1: 3.61103  Sterimol/B2: 3.79986  Sterimol/B3: 3.97138
  Sterimol/B4: 8.6143  Sterimol/L: 23.6902 
 
 Surface and Volume Properties
  Accessible surface: 782.789  Positive charged surface: 513.656  Negative charged surface: 269.133  Volume: 449.125
  Hydrophobic surface: 646.665  Hydrophilic surface: 136.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.