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


CHEMDIV-ZINC03030684

 MMsINC code: MMs00905275
Type: Neutral
Formula: C25H26N2O3
SMILES:   O(CC)c1ccc(NC(=O)CN2C3=C(CCCC3)C(=CC2=O)c2ccccc2)cc1
InChI:   InChI=1/C25H26N2O3/c1-2-30-20-14-12-19(13-15-20)26-24(28)17-27-23-11-7-6-10-21(23)22(16-25(27)29)18-8-4-3-5-9-18/h3-5,8-9,12-16H,2,6-7,10-11,17H2,1H3,(H,26,28)

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)=111.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.67392  SlogP: 4.7777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937003  Sterimol/B1: 3.05177  Sterimol/B2: 3.46503  Sterimol/B3: 6.33895
  Sterimol/B4: 6.42363  Sterimol/L: 20.9082 
 
 Surface and Volume Properties
  Accessible surface: 702.748  Positive charged surface: 449.569  Negative charged surface: 253.179  Volume: 397.375
  Hydrophobic surface: 596.889  Hydrophilic surface: 105.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.