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


PUBCHEM-ZINC03761745

 MMsINC code: MMs03073670
Type: Neutral
Formula: C22H23N3O2
SMILES:   OC(=O)C1CCN(CC1)C(c1ccncc1C)c1cc2c(nc1)cccc2
InChI:   InChI=1/C22H23N3O2/c1-15-13-23-9-6-19(15)21(25-10-7-16(8-11-25)22(26)27)18-12-17-4-2-3-5-20(17)24-14-18/h2-6,9,12-14,16,21H,7-8,10-11H2,1H3,(H,26,27)/t21-/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)=85.2651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -2.8198  SlogP: 3.91972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161254  Sterimol/B1: 2.31665  Sterimol/B2: 3.70284  Sterimol/B3: 6.04803
  Sterimol/B4: 8.23082  Sterimol/L: 15.2773 
 
 Surface and Volume Properties
  Accessible surface: 602.181  Positive charged surface: 413.642  Negative charged surface: 183.638  Volume: 354.5
  Hydrophobic surface: 473.337  Hydrophilic surface: 128.844
 
 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.