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


VITASM-ZINC04575777

 MMsINC code: MMs03953090
Type: Neutral
Formula: C28H32N2O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CN1CCC(CC1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C28H32N2O2/c1-22(25-10-6-3-7-11-25)29-28(31)26-16-18-30(19-17-26)20-23-12-14-27(15-13-23)32-21-24-8-4-2-5-9-24/h2-15,22,26H,16-21H2,1H3,(H,29,31)/t22-/m0/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)=89.9865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -5.65115  SlogP: 5.9833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450635  Sterimol/B1: 3.11313  Sterimol/B2: 4.66928  Sterimol/B3: 5.88008
  Sterimol/B4: 7.19511  Sterimol/L: 21.2452 
 
 Surface and Volume Properties
  Accessible surface: 792.463  Positive charged surface: 507.999  Negative charged surface: 284.464  Volume: 445.25
  Hydrophobic surface: 729.909  Hydrophilic surface: 62.554
 
 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


MMs03953091
VITASM-ZINC04575777