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


ASINEX-ZINC04354848

 MMsINC code: MMs00326883
Type: Tautomer
Formula: C22H33FN6
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)C1CCCCC1)C(C)C
InChI:   InChI=1/C22H33FN6/c1-17(2)21(28-14-12-27(13-15-28)20-6-4-3-5-7-20)22-24-25-26-29(22)16-18-8-10-19(23)11-9-18/h8-11,17,20-21H,3-7,12-16H2,1-2H3/t21-/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)=108.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.546 g/mol  logS: -3.24424  SlogP: 3.8698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126869  Sterimol/B1: 2.2473  Sterimol/B2: 2.65535  Sterimol/B3: 6.77966
  Sterimol/B4: 10.0447  Sterimol/L: 15.7184 
 
 Surface and Volume Properties
  Accessible surface: 644.018  Positive charged surface: 421.727  Negative charged surface: 189.526  Volume: 398.125
  Hydrophobic surface: 572.405  Hydrophilic surface: 71.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs00326882
ASINEX-ZINC04354848