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


CHEMBRIDGE-ZINC02633059

 MMsINC code: MMs00712804
Type: Ionized
Formula: C27H41N2O2+
SMILES:   O(CC)c1ccccc1N1CC[NH+](CC1)Cc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C27H40N2O2/c1-8-31-24-12-10-9-11-23(24)29-15-13-28(14-16-29)19-20-17-21(26(2,3)4)25(30)22(18-20)27(5,6)7/h9-12,17-18,30H,8,13-16,19H2,1-7H3/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)=150.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.637 g/mol  logS: -6.53043  SlogP: 4.5574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072861  Sterimol/B1: 2.84719  Sterimol/B2: 3.96787  Sterimol/B3: 4.04359
  Sterimol/B4: 9.44166  Sterimol/L: 18.101 
 
 Surface and Volume Properties
  Accessible surface: 751.512  Positive charged surface: 567.866  Negative charged surface: 183.647  Volume: 470.375
  Hydrophobic surface: 607.181  Hydrophilic surface: 144.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00712803
CHEMBRIDGE-ZINC02633059