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


PUBCHEM-ZINC03762312

 MMsINC code: MMs03073938
Type: Neutral
Formula: C22H23N3O2
SMILES:   OC(=O)C1CCN(CC1)C(Cc1ncccc1)c1cc2c(cc1)cncc2
InChI:   InChI=1/C22H23N3O2/c26-22(27)16-7-11-25(12-8-16)21(14-20-3-1-2-9-24-20)18-4-5-19-15-23-10-6-17(19)13-18/h1-6,9-10,13,15-16,21H,7-8,11-12,14H2,(H,26,27)/t21-/m1/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)=75.9308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -2.90492  SlogP: 3.80567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115957  Sterimol/B1: 2.4218  Sterimol/B2: 2.78991  Sterimol/B3: 4.78987
  Sterimol/B4: 8.60165  Sterimol/L: 15.8584 
 
 Surface and Volume Properties
  Accessible surface: 604.049  Positive charged surface: 435.279  Negative charged surface: 162.18  Volume: 354.625
  Hydrophobic surface: 490.502  Hydrophilic surface: 113.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.