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


NCID-ZINC05022749

 MMsINC code: MMs02429002
Type: Neutral
Formula: C29H49NO2
SMILES:   O(C(=O)C)C1CC2CCC3C4CCC(C(CCC5NC5(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H49NO2/c1-18(7-12-26-27(3,4)30-26)23-10-11-24-22-9-8-20-17-21(32-19(2)31)13-15-28(20,5)25(22)14-16-29(23,24)6/h18,20-26,30H,7-17H2,1-6H3/t18-,20-,21-,22+,23-,24-,25+,26+,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)=257.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.716 g/mol  logS: -9.74769  SlogP: 6.7437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0962322  Sterimol/B1: 2.25688  Sterimol/B2: 5.45182  Sterimol/B3: 6.00954
  Sterimol/B4: 6.69741  Sterimol/L: 18.9142 
 
 Surface and Volume Properties
  Accessible surface: 741.652  Positive charged surface: 530.515  Negative charged surface: 211.137  Volume: 475
  Hydrophobic surface: 623.769  Hydrophilic surface: 117.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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


MMs02429003
NCID-ZINC05022749