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


CHEMBRIDGE-ZINC02428258

 MMsINC code: MMs00708962
Type: Neutral
Formula: C23H21N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)CCc1ccccc1)c1ccccc1
InChI:   InChI=1/C23H21N3O2/c27-21-14-18(17-9-5-2-6-10-17)13-20-19(21)15-24-23(25-20)26-22(28)12-11-16-7-3-1-4-8-16/h1-10,15,18H,11-14H2,(H,24,25,26,28)/t18-/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)=58.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -5.03041  SlogP: 3.96054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361475  Sterimol/B1: 2.71229  Sterimol/B2: 3.72009  Sterimol/B3: 3.79156
  Sterimol/B4: 6.71895  Sterimol/L: 21.7086 
 
 Surface and Volume Properties
  Accessible surface: 667.175  Positive charged surface: 416.302  Negative charged surface: 250.873  Volume: 362.875
  Hydrophobic surface: 547.884  Hydrophilic surface: 119.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.