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


CHEMSTAR-ZINC01514321

 MMsINC code: MMs01078818
Type: Neutral
Formula: C27H22N2O3
SMILES:   O=C1N(CN(C(=O)C)c2ccccc2)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C27H22N2O3/c1-16(30)28(17-9-3-2-4-10-17)15-29-26(31)24-22-18-11-5-6-12-19(18)23(25(24)27(29)32)21-14-8-7-13-20(21)22/h2-14,22-25H,15H2,1H3/t22-,23+,24-,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)=173.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.484 g/mol  logS: -4.96219  SlogP: 3.8892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19813  Sterimol/B1: 2.55194  Sterimol/B2: 5.58696  Sterimol/B3: 5.88471
  Sterimol/B4: 7.05083  Sterimol/L: 14.1122 
 
 Surface and Volume Properties
  Accessible surface: 664.052  Positive charged surface: 376.997  Negative charged surface: 287.055  Volume: 399.375
  Hydrophobic surface: 577.017  Hydrophilic surface: 87.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.