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


IBS-ZINC05067279

 MMsINC code: MMs01920726
Type: Neutral
Formula: C20H27N3O2
SMILES:   O=C1N(CC)C(=NC2=C1C(Cc1c2cccc1)(CC)C)NCCCO
InChI:   InChI=1/C20H27N3O2/c1-4-20(3)13-14-9-6-7-10-15(14)17-16(20)18(25)23(5-2)19(22-17)21-11-8-12-24/h6-7,9-10,24H,4-5,8,11-13H2,1-3H3,(H,21,22)/t20-/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)=45.6258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -4.72946  SlogP: 2.56017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964387  Sterimol/B1: 2.48612  Sterimol/B2: 4.5074  Sterimol/B3: 5.73935
  Sterimol/B4: 8.15604  Sterimol/L: 14.9934 
 
 Surface and Volume Properties
  Accessible surface: 601.138  Positive charged surface: 433.087  Negative charged surface: 168.051  Volume: 344.25
  Hydrophobic surface: 468.866  Hydrophilic surface: 132.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.