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


CHEMDIV-ZINC04570915

 MMsINC code: MMs00938028
Type: Ionized
Formula: C26H35N2O+
SMILES:   O=C(NC1CCCCC1)C([NH+]1CCC(CC1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C26H34N2O/c29-26(27-24-14-8-3-9-15-24)25(23-12-6-2-7-13-23)28-18-16-22(17-19-28)20-21-10-4-1-5-11-21/h1-2,4-7,10-13,22,24-25H,3,8-9,14-20H2,(H,27,29)/p+1/t25-/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)=68.9874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.579 g/mol  logS: -5.64718  SlogP: 3.80967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657638  Sterimol/B1: 3.53427  Sterimol/B2: 4.09527  Sterimol/B3: 4.60791
  Sterimol/B4: 7.27294  Sterimol/L: 20.2832 
 
 Surface and Volume Properties
  Accessible surface: 723.582  Positive charged surface: 520.362  Negative charged surface: 203.219  Volume: 425.75
  Hydrophobic surface: 686.182  Hydrophilic surface: 37.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00938027
CHEMDIV-ZINC04570915