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


COMGENEX-ZINC06870521

 MMsINC code: MMs01218382
Type: Neutral
Formula: C23H28FN3O2
SMILES:   Fc1ccc(cc1)CN(CC1ON=C(C1)c1ccc(cc1)C)C(=O)NC(C)(C)C
InChI:   InChI=1/C23H28FN3O2/c1-16-5-9-18(10-6-16)21-13-20(29-26-21)15-27(22(28)25-23(2,3)4)14-17-7-11-19(24)12-8-17/h5-12,20H,13-15H2,1-4H3,(H,25,28)/t20-/m1/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)=69.0207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.494 g/mol  logS: -5.37433  SlogP: 4.90382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682278  Sterimol/B1: 3.28189  Sterimol/B2: 4.03948  Sterimol/B3: 6.23282
  Sterimol/B4: 6.75072  Sterimol/L: 18.2761 
 
 Surface and Volume Properties
  Accessible surface: 703.184  Positive charged surface: 420.722  Negative charged surface: 282.462  Volume: 392.875
  Hydrophobic surface: 597.693  Hydrophilic surface: 105.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.