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


PUBCHEM-ZINC06134830

 MMsINC code: MMs03555003
Type: Neutral
Formula: C27H28N4O4
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)C(NC(OCC(C)C)=O)Cc1c2c([nH]c1)cc
cc2
InChI:   InChI=1/C27H28N4O4/c1-17(2)16-35-27(34)30-24(13-19-14-28-23-10-6-5-9-21(19)23)26(33)31-29-15-22-20-8-4-3-7-18(20)11-12-25(22)32/h3-12,14-15,17,24,28,32H,13,16H2,1-2H3,(H,30,34)(H,31,33)/b29-15+/t24-/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)=122.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.545 g/mol  logS: -6.38559  SlogP: 4.47027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296017  Sterimol/B1: 2.54383  Sterimol/B2: 3.31547  Sterimol/B3: 5.25225
  Sterimol/B4: 9.64603  Sterimol/L: 21.3215 
 
 Surface and Volume Properties
  Accessible surface: 784.837  Positive charged surface: 493.01  Negative charged surface: 279.406  Volume: 456.75
  Hydrophobic surface: 580.115  Hydrophilic surface: 204.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.