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


ENAMINE-ZINC06552464

 MMsINC code: MMs01672258
Type: Ionized
Formula: C23H35N2O3+
SMILES:   O(CC(O)CNCC([NH+](C)C)c1ccc(OC)cc1)c1c(C)c(ccc1C)C
InChI:   InChI=1/C23H34N2O3/c1-16-7-8-17(2)23(18(16)3)28-15-20(26)13-24-14-22(25(4)5)19-9-11-21(27-6)12-10-19/h7-12,20,22,24,26H,13-15H2,1-6H3/p+1/t20-,22+/m1/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)=103.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.544 g/mol  logS: -3.4863  SlogP: 1.93106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801723  Sterimol/B1: 2.36527  Sterimol/B2: 4.56349  Sterimol/B3: 6.16148
  Sterimol/B4: 7.26638  Sterimol/L: 21.2045 
 
 Surface and Volume Properties
  Accessible surface: 735.92  Positive charged surface: 555.982  Negative charged surface: 179.937  Volume: 419.875
  Hydrophobic surface: 640.469  Hydrophilic surface: 95.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01672256
ENAMINE-ZINC06552464