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


COMGENEX-ZINC06740410

 MMsINC code: MMs01199248
Type: Neutral
Formula: C23H23N3O4
SMILES:   O1c2cc(ccc2OC1)CN1CC=2N(C)C(=O)NC(C=2C1=O)c1ccc(cc1C)C
InChI:   InChI=1/C23H23N3O4/c1-13-4-6-16(14(2)8-13)21-20-17(25(3)23(28)24-21)11-26(22(20)27)10-15-5-7-18-19(9-15)30-12-29-18/h4-9,21H,10-12H2,1-3H3,(H,24,28)/t21-/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)=68.3681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.8823  SlogP: 3.38664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125468  Sterimol/B1: 2.53247  Sterimol/B2: 2.85972  Sterimol/B3: 5.88295
  Sterimol/B4: 9.04616  Sterimol/L: 18.1169 
 
 Surface and Volume Properties
  Accessible surface: 654.661  Positive charged surface: 438.509  Negative charged surface: 216.152  Volume: 381.125
  Hydrophobic surface: 511.336  Hydrophilic surface: 143.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.