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


IFLAB-ZINC04315041

 MMsINC code: MMs02039146
Type: Ionized
Formula: C26H33N4O+
SMILES:   O=C(N1CCC(CC1)Cc1ccccc1)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C26H32N4O/c31-25(30-16-10-21(11-17-30)18-20-6-2-1-3-7-20)19-29-14-12-22(13-15-29)26-27-23-8-4-5-9-24(23)28-26/h1-9,21-22H,10-19H2,(H,27,28)/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)=61.6934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.577 g/mol  logS: -4.80998  SlogP: 2.80647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310973  Sterimol/B1: 2.55715  Sterimol/B2: 3.45885  Sterimol/B3: 3.93807
  Sterimol/B4: 6.44722  Sterimol/L: 24.2709 
 
 Surface and Volume Properties
  Accessible surface: 755.614  Positive charged surface: 531.278  Negative charged surface: 224.336  Volume: 435.625
  Hydrophobic surface: 672.912  Hydrophilic surface: 82.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02039145
IFLAB-ZINC04315041