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


COMGENEX-ZINC06770143

 MMsINC code: MMs01203355
Type: Neutral
Formula: C22H34N3O3+
SMILES:   O1CC(N(C(=O)c2ccc(cc2)C)C12CCC(CC2)C)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C22H33N3O3/c1-16-5-7-18(8-6-16)21(27)25-19(20(26)23-13-14-24(3)4)15-28-22(25)11-9-17(2)10-12-22/h5-8,17,19H,9-15H2,1-4H3,(H,23,26)/p+1/t17-,19-,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)=85.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -4.27881  SlogP: 1.00312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137971  Sterimol/B1: 2.40491  Sterimol/B2: 3.58649  Sterimol/B3: 5.06132
  Sterimol/B4: 10.482  Sterimol/L: 16.9255 
 
 Surface and Volume Properties
  Accessible surface: 672.657  Positive charged surface: 545.171  Negative charged surface: 127.486  Volume: 404.5
  Hydrophobic surface: 553.462  Hydrophilic surface: 119.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules


MMs01203356
COMGENEX-ZINC06770143