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


CHEMDIV-ZINC06737966

 MMsINC code: MMs01006239
Type: Neutral
Formula: C22H23N3O2
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCC)cc2N1CCC(CC1)C
InChI:   InChI=1/C22H23N3O2/c1-3-23-16-12-17(25-10-8-13(2)9-11-25)20-19-18(16)21(26)14-6-4-5-7-15(14)22(19)27-24-20/h4-7,12-13,23H,3,8-11H2,1-2H3

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)=179.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -6.02085  SlogP: 4.7073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448114  Sterimol/B1: 2.17562  Sterimol/B2: 3.61537  Sterimol/B3: 3.62967
  Sterimol/B4: 10.2606  Sterimol/L: 17.558 
 
 Surface and Volume Properties
  Accessible surface: 618.525  Positive charged surface: 417.185  Negative charged surface: 195.804  Volume: 350.75
  Hydrophobic surface: 488.872  Hydrophilic surface: 129.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.