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


COMGENEX-ZINC04382749

 MMsINC code: MMs01136000
Type: Neutral
Formula: C23H24N4O4
SMILES:   O(C)c1ccc(cc1)CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C23H24N4O4/c1-30-17-7-3-15(4-8-17)13-21-25-20-11-12-27(14-19(20)22(28)26-21)23(29)24-16-5-9-18(31-2)10-6-16/h3-10H,11-14H2,1-2H3,(H,24,29)(H,25,26,28)

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)=73.7025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -4.66754  SlogP: 2.96647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045575  Sterimol/B1: 2.45246  Sterimol/B2: 3.98845  Sterimol/B3: 4.52115
  Sterimol/B4: 8.99377  Sterimol/L: 21.4837 
 
 Surface and Volume Properties
  Accessible surface: 711.808  Positive charged surface: 519.123  Negative charged surface: 192.685  Volume: 395.5
  Hydrophobic surface: 577.976  Hydrophilic surface: 133.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.