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


ASINEX-ZINC04986294

 MMsINC code: MMs00423117
Type: Neutral
Formula: C20H28FN5O
SMILES:   Fc1ccc(cc1)C(n1nnc(c1)C(=O)NCCCN1CCC(CC1)C)C
InChI:   InChI=1/C20H28FN5O/c1-15-8-12-25(13-9-15)11-3-10-22-20(27)19-14-26(24-23-19)16(2)17-4-6-18(21)7-5-17/h4-7,14-16H,3,8-13H2,1-2H3,(H,22,27)/t16-/m0/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)=54.8233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.476 g/mol  logS: -3.29336  SlogP: 2.9738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467279  Sterimol/B1: 2.615  Sterimol/B2: 4.3089  Sterimol/B3: 5.08618
  Sterimol/B4: 5.45936  Sterimol/L: 21.2853 
 
 Surface and Volume Properties
  Accessible surface: 691.529  Positive charged surface: 460.59  Negative charged surface: 230.939  Volume: 371.75
  Hydrophobic surface: 547.084  Hydrophilic surface: 144.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00423118
ASINEX-ZINC04986294