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


COMGENEX-ZINC04571663

 MMsINC code: MMs01147274
Type: Neutral
Formula: C23H29N3O4
SMILES:   O(C)c1ccc(NC(=O)CNC(=O)CN(C(=O)c2ccccc2C)CCCC)cc1
InChI:   InChI=1/C23H29N3O4/c1-4-5-14-26(23(29)20-9-7-6-8-17(20)2)16-22(28)24-15-21(27)25-18-10-12-19(30-3)13-11-18/h6-13H,4-5,14-16H2,1-3H3,(H,24,28)(H,25,27)

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)=123.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -5.16252  SlogP: 3.00082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044291  Sterimol/B1: 2.20336  Sterimol/B2: 4.3214  Sterimol/B3: 4.44695
  Sterimol/B4: 8.15045  Sterimol/L: 22.7049 
 
 Surface and Volume Properties
  Accessible surface: 744.736  Positive charged surface: 511.793  Negative charged surface: 232.943  Volume: 410.75
  Hydrophobic surface: 595.065  Hydrophilic surface: 149.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.