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


ASINEX-ZINC04981618

 MMsINC code: MMs00421349
Type: Ionized
Formula: C26H32N2O+2
SMILES:   O(C)c1ccccc1C[NH2+]C1CC[NH+](CC1c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C26H30N2O/c1-29-26-15-9-8-14-23(26)18-27-25-16-17-28(19-21-10-4-2-5-11-21)20-24(25)22-12-6-3-7-13-22/h2-15,24-25,27H,16-20H2,1H3/p+2/t24-,25-/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)=91.0215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.555 g/mol  logS: -4.84731  SlogP: 2.9326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938228  Sterimol/B1: 3.76705  Sterimol/B2: 4.21864  Sterimol/B3: 5.62068
  Sterimol/B4: 7.36079  Sterimol/L: 17.0698 
 
 Surface and Volume Properties
  Accessible surface: 678.877  Positive charged surface: 470.516  Negative charged surface: 208.361  Volume: 422.125
  Hydrophobic surface: 655.068  Hydrophilic surface: 23.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00421348
ASINEX-ZINC04981618