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


CHEMBRIDGE-ZINC01231801

 MMsINC code: MMs00692549
Type: Neutral
Formula: C27H21NO3
SMILES:   O=C1N(Cc2ccccc2)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(=O)C
InChI:   InChI=1/C27H21NO3/c1-16(29)27-20-13-7-5-11-18(20)22(19-12-6-8-14-21(19)27)23-24(27)26(31)28(25(23)30)15-17-9-3-2-4-10-17/h2-14,22-24H,15H2,1H3/t22-,23-,24+,27+/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)=109.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.469 g/mol  logS: -5.34006  SlogP: 4.0884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261982  Sterimol/B1: 2.45998  Sterimol/B2: 4.51331  Sterimol/B3: 4.83648
  Sterimol/B4: 7.8795  Sterimol/L: 14.3531 
 
 Surface and Volume Properties
  Accessible surface: 554.565  Positive charged surface: 344.825  Negative charged surface: 209.74  Volume: 385.875
  Hydrophobic surface: 474.483  Hydrophilic surface: 80.082
 
 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.