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


NCID-ZINC04743453

 MMsINC code: MMs02399506
Type: Neutral
Formula: C33H49N
SMILES:   [nH]1c2CC3CCC4C5CCC(C(CCCC(C)C)C)C5(CCC4C3(Cc2c2c1cccc2)C)C
InChI:   InChI=1/C33H49N/c1-21(2)9-8-10-22(3)27-15-16-28-25-14-13-23-19-31-26(24-11-6-7-12-30(24)34-31)20-33(23,5)29(25)17-18-32(27,28)4/h6-7,11-12,21-23,25,27-29,34H,8-10,13-20H2,1-5H3/t22-,23+,25+,27-,28+,29+,32-,33+/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)=159.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.762 g/mol  logS: -13.2771  SlogP: 9.20384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460664  Sterimol/B1: 2.1556  Sterimol/B2: 5.35336  Sterimol/B3: 5.87318
  Sterimol/B4: 5.95809  Sterimol/L: 23.2701 
 
 Surface and Volume Properties
  Accessible surface: 766.829  Positive charged surface: 556.63  Negative charged surface: 205.022  Volume: 506.125
  Hydrophobic surface: 661.371  Hydrophilic surface: 105.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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: no related molecules available.