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


PUBCHEM-ZINC04305713

 MMsINC code: MMs03112557
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C1N(CC(=O)c2cc(n(CC=C)c2C)C)C(=O)NC1(CC)c1ccccc1
InChI:   InChI=1/C22H25N3O3/c1-5-12-24-15(3)13-18(16(24)4)19(26)14-25-20(27)22(6-2,23-21(25)28)17-10-8-7-9-11-17/h5,7-11,13H,1,6,12,14H2,2-4H3,(H,23,28)/t22-/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)=66.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -3.89086  SlogP: 3.90884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657425  Sterimol/B1: 2.10366  Sterimol/B2: 3.15598  Sterimol/B3: 4.66968
  Sterimol/B4: 9.00692  Sterimol/L: 15.5234 
 
 Surface and Volume Properties
  Accessible surface: 653.622  Positive charged surface: 379.152  Negative charged surface: 274.47  Volume: 376.5
  Hydrophobic surface: 478.041  Hydrophilic surface: 175.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.