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


ASINEX-ZINC04851839

 MMsINC code: MMs00382247
Type: Neutral
Formula: C20H25N3O2
SMILES:   O=C1N(C)C(=NC2=C1C1(CCCC1)Cc1c2cccc1)NCCCO
InChI:   InChI=1/C20H25N3O2/c1-23-18(25)16-17(22-19(23)21-11-6-12-24)15-8-3-2-7-14(15)13-20(16)9-4-5-10-20/h2-3,7-8,24H,4-6,9-13H2,1H3,(H,21,22)

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)=79.9725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -4.81543  SlogP: 2.31417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557459  Sterimol/B1: 2.13267  Sterimol/B2: 3.23229  Sterimol/B3: 3.85487
  Sterimol/B4: 10.292  Sterimol/L: 16.3699 
 
 Surface and Volume Properties
  Accessible surface: 589.535  Positive charged surface: 445.377  Negative charged surface: 144.157  Volume: 332.5
  Hydrophobic surface: 496.42  Hydrophilic surface: 93.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.