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


SIAL-ZINC04552072

 MMsINC code: MMs03922405
Type: Neutral
Formula: C40H35NO
SMILES:   O(C(c1ccccc1)(c1ccccc1)c1ccccc1)CCNC(c1ccccc1)(c1ccccc1)c1cc
ccc1
InChI:   InChI=1/C40H35NO/c1-7-19-33(20-8-1)39(34-21-9-2-10-22-34,35-23-11-3-12-24-35)41-31-32-42-40(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30,41H,31-32H2

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)=239.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.726 g/mol  logS: -10.1075  SlogP: 9.1998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321616  Sterimol/B1: 3.10101  Sterimol/B2: 4.43358  Sterimol/B3: 8.76412
  Sterimol/B4: 9.29991  Sterimol/L: 15.6783 
 
 Surface and Volume Properties
  Accessible surface: 846.215  Positive charged surface: 482.8  Negative charged surface: 363.415  Volume: 562.875
  Hydrophobic surface: 840.876  Hydrophilic surface: 5.3390000000001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.