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


PUBCHEM-ZINC02122296

 MMsINC code: MMs02873780
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C)c1ccc(NC(=O)C(N2CCC2=O)c2c3cc(OC)ccc3n(C)c2C)cc1
InChI:   InChI=1/C23H25N3O4/c1-14-21(18-13-17(30-4)9-10-19(18)25(14)2)22(26-12-11-20(26)27)23(28)24-15-5-7-16(29-3)8-6-15/h5-10,13,22H,11-12H2,1-4H3,(H,24,28)/t22-/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)=142.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -4.05027  SlogP: 3.87072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821295  Sterimol/B1: 3.30399  Sterimol/B2: 4.6988  Sterimol/B3: 5.46242
  Sterimol/B4: 7.46682  Sterimol/L: 16.4342 
 
 Surface and Volume Properties
  Accessible surface: 652.309  Positive charged surface: 424.808  Negative charged surface: 153.913  Volume: 391.5
  Hydrophobic surface: 567.691  Hydrophilic surface: 84.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.