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


OTAVA-ZINC03970574

 MMsINC code: MMs02582431
Type: Neutral
Formula: C23H26N2O2
SMILES:   O(Cc1ccccc1)c1cc2c(NC(C)=C(CN3CCCCC3)C2=O)cc1
InChI:   InChI=1/C23H26N2O2/c1-17-21(15-25-12-6-3-7-13-25)23(26)20-14-19(10-11-22(20)24-17)27-16-18-8-4-2-5-9-18/h2,4-5,8-11,14H,3,6-7,12-13,15-16H2,1H3,(H,24,26)

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)=90.4373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -4.69373  SlogP: 4.9001  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.04537  Sterimol/B1: 2.18428  Sterimol/B2: 3.21125  Sterimol/B3: 3.8792
  Sterimol/B4: 7.91821  Sterimol/L: 19.339 
 
 Surface and Volume Properties
  Accessible surface: 654.087  Positive charged surface: 439.946  Negative charged surface: 214.141  Volume: 369.75
  Hydrophobic surface: 601.452  Hydrophilic surface: 52.635
 
 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


MMs02582432
OTAVA-ZINC03970574