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


CHEMSTAR-ZINC04045147

 MMsINC code: MMs01089336
Type: Ionized
Formula: C36H46N3O3+
SMILES:   O(C)c1ccc(cc1)C(=C(CC)c1c2c(n(c1)CCCC[NH+]1CCN(CC1)CCO)cccc2
)c1ccc(OC)cc1
InChI:   InChI=1/C36H45N3O3/c1-4-32(36(28-11-15-30(41-2)16-12-28)29-13-17-31(42-3)18-14-29)34-27-39(35-10-6-5-9-33(34)35)20-8-7-19-37-21-23-38(24-22-37)25-26-40/h5-6,9-18,27,40H,4,7-8,19-26H2,1-3H3/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)=146.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.782 g/mol  logS: -6.97462  SlogP: 5.08429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655316  Sterimol/B1: 2.02422  Sterimol/B2: 4.28417  Sterimol/B3: 7.45994
  Sterimol/B4: 8.93175  Sterimol/L: 25.732 
 
 Surface and Volume Properties
  Accessible surface: 943.086  Positive charged surface: 727.436  Negative charged surface: 213.774  Volume: 604.5
  Hydrophobic surface: 840.755  Hydrophilic surface: 102.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01089335
CHEMSTAR-ZINC04045147