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


IBS-ZINC02227590

 MMsINC code: MMs01809103
Type: Tautomer
Formula: C23H30N2O2
SMILES:   O=C(NC(C)c1ccccc1)/C(=C(/O)\NC(C)c1ccccc1)/CCCC
InChI:   InChI=1/C23H30N2O2/c1-4-5-16-21(22(26)24-17(2)19-12-8-6-9-13-19)23(27)25-18(3)20-14-10-7-11-15-20/h6-15,17-18,24,26H,4-5,16H2,1-3H3,(H,25,27)/b22-21-/t17-,18+/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)=63.6504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -5.51874  SlogP: 5.3654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631789  Sterimol/B1: 2.44044  Sterimol/B2: 3.29217  Sterimol/B3: 3.74695
  Sterimol/B4: 8.89362  Sterimol/L: 17.9177 
 
 Surface and Volume Properties
  Accessible surface: 679.176  Positive charged surface: 425.456  Negative charged surface: 253.72  Volume: 386
  Hydrophobic surface: 567.905  Hydrophilic surface: 111.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01809100
IBS-ZINC02227590