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


IBS-ZINC05219074

 MMsINC code: MMs01932488
Type: Neutral
Formula: C25H24N2O2
SMILES:   O(C)c1ccc2c(cccc2)c1\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C25H24N2O2/c1-24(2)20-10-6-7-11-21(20)27-16-23(28)26-25(24,27)15-14-19-18-9-5-4-8-17(18)12-13-22(19)29-3/h4-15H,16H2,1-3H3,(H,26,28)/b15-14+/t25-/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)=191.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -6.47905  SlogP: 4.4855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154135  Sterimol/B1: 2.28293  Sterimol/B2: 5.49273  Sterimol/B3: 6.57038
  Sterimol/B4: 6.78315  Sterimol/L: 13.3203 
 
 Surface and Volume Properties
  Accessible surface: 617.74  Positive charged surface: 384.089  Negative charged surface: 224.63  Volume: 381
  Hydrophobic surface: 512.351  Hydrophilic surface: 105.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.