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


COMGENEX-ZINC06776546

 MMsINC code: MMs01208793
Type: Neutral
Formula: C23H29FN4O2
SMILES:   Fc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)CN(C(=O)NC(C)(C)C)C1CC1
InChI:   InChI=1/C23H29FN4O2/c1-23(2,3)25-22(30)28(18-10-11-18)15-20(29)27-14-13-26-12-4-5-19(26)21(27)16-6-8-17(24)9-7-16/h4-9,12,18,21H,10-11,13-15H2,1-3H3,(H,25,30)/t21-/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)=88.0539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.509 g/mol  logS: -3.5687  SlogP: 3.8932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128588  Sterimol/B1: 3.44842  Sterimol/B2: 4.38397  Sterimol/B3: 4.63145
  Sterimol/B4: 7.00154  Sterimol/L: 16.172 
 
 Surface and Volume Properties
  Accessible surface: 682.123  Positive charged surface: 431.202  Negative charged surface: 250.921  Volume: 403.125
  Hydrophobic surface: 539.131  Hydrophilic surface: 142.992
 
 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.