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


CHEMDIV-ZINC06899739

 MMsINC code: MMs01058306
Type: Neutral
Formula: C27H28N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCC(C)c1ccccc1)Cc1ccc(cc1)C
InChI:   InChI=1/C27H28N2O2/c1-19-12-14-21(15-13-19)18-29-25-11-7-6-10-23(25)24(26(29)27(30)31)17-28-16-20(2)22-8-4-3-5-9-22/h3-15,20,28H,16-18H2,1-2H3,(H,30,31)/t20-/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)=86.5793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.70457  SlogP: 6.12232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601058  Sterimol/B1: 2.14139  Sterimol/B2: 2.87438  Sterimol/B3: 5.8089
  Sterimol/B4: 8.46322  Sterimol/L: 20.5429 
 
 Surface and Volume Properties
  Accessible surface: 725.77  Positive charged surface: 437.117  Negative charged surface: 283.52  Volume: 423.625
  Hydrophobic surface: 616.019  Hydrophilic surface: 109.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.