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


CHEMDIV-ZINC04678475

 MMsINC code: MMs00941735
Type: Tautomer
Formula: C20H22FN3
SMILES:   Fc1ccc(cc1)-c1n(C)c(nc1)NCc1ccc(cc1)C(C)C
InChI:   InChI=1/C20H22FN3/c1-14(2)16-6-4-15(5-7-16)12-22-20-23-13-19(24(20)3)17-8-10-18(21)11-9-17/h4-11,13-14H,12H2,1-3H3,(H,22,23)

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)=61.5131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.415 g/mol  logS: -6.24373  SlogP: 5.5873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030047  Sterimol/B1: 3.16159  Sterimol/B2: 3.93354  Sterimol/B3: 4.2559
  Sterimol/B4: 4.6561  Sterimol/L: 19.9966 
 
 Surface and Volume Properties
  Accessible surface: 612.107  Positive charged surface: 399.384  Negative charged surface: 212.722  Volume: 328.75
  Hydrophobic surface: 529.805  Hydrophilic surface: 82.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00941734
CHEMDIV-ZINC04678475