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


CHEMBLOCK-ZINC01433806

 MMsINC code: MMs00524848
Type: Neutral
Formula: C27H21NO3
SMILES:   O=C1N(c2ccc(cc2C)C)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C=O
InChI:   InChI=1/C27H21NO3/c1-15-11-12-21(16(2)13-15)28-25(30)23-22-17-7-3-5-9-19(17)27(14-29,24(23)26(28)31)20-10-6-4-8-18(20)22/h3-14,22-24H,1-2H3/t22-,23-,24-,27+/m1/s1

Download   format file 
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)=195.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.469 g/mol  logS: -5.72425  SlogP: 4.05314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138468  Sterimol/B1: 4.22082  Sterimol/B2: 4.30927  Sterimol/B3: 4.96698
  Sterimol/B4: 6.40713  Sterimol/L: 16.1409 
 
 Surface and Volume Properties
  Accessible surface: 635.54  Positive charged surface: 345.4  Negative charged surface: 290.139  Volume: 386.25
  Hydrophobic surface: 544.91  Hydrophilic surface: 90.63
 
 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.