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


CHEMDIV-ZINC04584096

 MMsINC code: MMs00938509
Type: Neutral
Formula: C29H35NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C29H35NO2/c1-2-32-27-18-16-26(17-19-27)29(31,22-24-12-6-3-7-13-24)28(25-14-8-4-9-15-25)23-30-20-10-5-11-21-30/h3-4,6-9,12-19,28,31H,2,5,10-11,20-23H2,1H3/t28-,29-/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)=186.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.604 g/mol  logS: -5.71883  SlogP: 6.09677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118837  Sterimol/B1: 3.67567  Sterimol/B2: 4.31318  Sterimol/B3: 4.92191
  Sterimol/B4: 8.03308  Sterimol/L: 17.1622 
 
 Surface and Volume Properties
  Accessible surface: 685.506  Positive charged surface: 512.523  Negative charged surface: 172.982  Volume: 446
  Hydrophobic surface: 644.217  Hydrophilic surface: 41.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00938510
CHEMDIV-ZINC04584096