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


COMGENEX-ZINC04155635

 MMsINC code: MMs01129458
Type: Ionized
Formula: C20H28N3O2+
SMILES:   O=C1NC(=NC2=C1C[NH+](CC2)CC(O)C(C)C)Cc1ccccc1C
InChI:   InChI=1/C20H27N3O2/c1-13(2)18(24)12-23-9-8-17-16(11-23)20(25)22-19(21-17)10-15-7-5-4-6-14(15)3/h4-7,13,18,24H,8-12H2,1-3H3,(H,21,22,25)/p+1/t18-/m0/s1

Download   format file 
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)=31.6941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.463 g/mol  logS: -3.71075  SlogP: 0.62539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806178  Sterimol/B1: 2.76437  Sterimol/B2: 3.04519  Sterimol/B3: 5.4553
  Sterimol/B4: 6.34105  Sterimol/L: 18.1826 
 
 Surface and Volume Properties
  Accessible surface: 632.633  Positive charged surface: 447.234  Negative charged surface: 185.399  Volume: 355.125
  Hydrophobic surface: 486.165  Hydrophilic surface: 146.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs01129457
COMGENEX-ZINC04155635