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


PUBCHEM-ZINC06172764

 MMsINC code: MMs03579541
Type: Neutral
Formula: C29H43N2O+
SMILES:   Oc1c(cc(-[n+]2c3c([nH]c2CCCCCC)cc(cc3C)C)cc1C(C)(C)C)C(C)(C)
C
InChI:   InChI=1/C29H42N2O/c1-10-11-12-13-14-25-30-24-16-19(2)15-20(3)26(24)31(25)21-17-22(28(4,5)6)27(32)23(18-21)29(7,8)9/h15-18,32H,10-14H2,1-9H3/p+1

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)=142.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.676 g/mol  logS: -9.4377  SlogP: 7.48481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188225  Sterimol/B1: 4.53546  Sterimol/B2: 4.80468  Sterimol/B3: 6.46372
  Sterimol/B4: 7.48439  Sterimol/L: 16.6342 
 
 Surface and Volume Properties
  Accessible surface: 743.79  Positive charged surface: 522.586  Negative charged surface: 221.204  Volume: 479.75
  Hydrophobic surface: 574.446  Hydrophilic surface: 169.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.