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


CHEMDIV-ZINC04563869

 MMsINC code: MMs00937640
Type: Neutral
Formula: C27H26N2O2
SMILES:   O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)NCCc1cc(ccc1)C
InChI:   InChI=1/C27H26N2O2/c1-18-7-6-8-19(17-18)13-15-28-26(30)24-22-11-4-5-12-23(22)27(31)29-16-14-20-9-2-3-10-21(20)25(24)29/h2-12,17,24-25H,13-16H2,1H3,(H,28,30)/t24-,25+/m1/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)=114.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -5.91108  SlogP: 4.28616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665383  Sterimol/B1: 3.84991  Sterimol/B2: 3.87047  Sterimol/B3: 5.94707
  Sterimol/B4: 7.2622  Sterimol/L: 17.4058 
 
 Surface and Volume Properties
  Accessible surface: 704.89  Positive charged surface: 414.009  Negative charged surface: 290.882  Volume: 409.875
  Hydrophobic surface: 643.684  Hydrophilic surface: 61.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.