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


CHEMBRIDGE-ZINC02988713

 MMsINC code: MMs00746631
Type: Ionized
Formula: C21H38NO2+
SMILES:   O(CC(O)C[NH+](CC(C)C)CC(C)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H37NO2/c1-16(2)12-22(13-17(3)4)14-19(23)15-24-20-10-8-18(9-11-20)21(5,6)7/h8-11,16-17,19,23H,12-15H2,1-7H3/p+1/t19-/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)=78.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.54 g/mol  logS: -4.5873  SlogP: 2.9207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046391  Sterimol/B1: 2.56613  Sterimol/B2: 2.94025  Sterimol/B3: 4.19575
  Sterimol/B4: 7.65291  Sterimol/L: 19.2519 
 
 Surface and Volume Properties
  Accessible surface: 684.922  Positive charged surface: 506.657  Negative charged surface: 178.265  Volume: 386.75
  Hydrophobic surface: 534.705  Hydrophilic surface: 150.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00746630
CHEMBRIDGE-ZINC02988713