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


IBS-ZINC04747473

 MMsINC code: MMs01891688
Type: Neutral
Formula: C23H23N3O
SMILES:   O=C1CC(Cc2nc(ncc12)Nc1cc(cc(c1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C23H23N3O/c1-14-4-6-17(7-5-14)18-11-21-20(22(27)12-18)13-24-23(26-21)25-19-9-15(2)8-16(3)10-19/h4-10,13,18H,11-12H2,1-3H3,(H,24,25,26)/t18-/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)=74.6788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.457 g/mol  logS: -6.15911  SlogP: 5.05813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334781  Sterimol/B1: 3.26429  Sterimol/B2: 3.61207  Sterimol/B3: 3.91904
  Sterimol/B4: 6.22378  Sterimol/L: 20.3369 
 
 Surface and Volume Properties
  Accessible surface: 656.656  Positive charged surface: 420.424  Negative charged surface: 236.232  Volume: 361.875
  Hydrophobic surface: 569.084  Hydrophilic surface: 87.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.