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


NCID-ZINC04742962

 MMsINC code: MMs02399308
Type: Neutral
Formula: C28H31NO
SMILES:   OC(C1N(C1c1ccccc1)C1CCCCC1)(c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C28H31NO/c1-21-17-19-24(20-18-21)28(30,23-13-7-3-8-14-23)27-26(22-11-5-2-6-12-22)29(27)25-15-9-4-10-16-25/h2-3,5-8,11-14,17-20,25-27,30H,4,9-10,15-16H2,1H3/t26-,27+,28+,29+/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)=211.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.562 g/mol  logS: -6.68349  SlogP: 6.39612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.334182  Sterimol/B1: 3.21668  Sterimol/B2: 4.19709  Sterimol/B3: 7.46824
  Sterimol/B4: 8.92549  Sterimol/L: 14.825 
 
 Surface and Volume Properties
  Accessible surface: 657.593  Positive charged surface: 412.619  Negative charged surface: 244.974  Volume: 417.75
  Hydrophobic surface: 646.994  Hydrophilic surface: 10.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02399309
NCID-ZINC04742962