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


CHEMDIV-ZINC06811614

 MMsINC code: MMs01039324
Type: Ionized
Formula: C29H44NO2+
SMILES:   O(CCC)c1ccc(cc1)C(O)(C(C[NH+]1CCCCC1)c1ccccc1)CCCCCC
InChI:   InChI=1/C29H43NO2/c1-3-5-6-11-20-29(31,26-16-18-27(19-17-26)32-23-4-2)28(25-14-9-7-10-15-25)24-30-21-12-8-13-22-30/h7,9-10,14-19,28,31H,3-6,8,11-13,20-24H2,1-2H3/p+1/t28-,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)=81.5357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.676 g/mol  logS: -6.6567  SlogP: 5.7975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100157  Sterimol/B1: 2.50342  Sterimol/B2: 3.84111  Sterimol/B3: 4.8715
  Sterimol/B4: 12.0638  Sterimol/L: 19.0986 
 
 Surface and Volume Properties
  Accessible surface: 814.946  Positive charged surface: 626.313  Negative charged surface: 188.633  Volume: 493
  Hydrophobic surface: 737.854  Hydrophilic surface: 77.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01039323
CHEMDIV-ZINC06811614