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


FDA-ZINC00597358

 MMsINC code: MMs01725203
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(C(=O)C=1n2c3C4N(CCCC4(C=1)CC)CCc3c1c2cccc1)CC
InChI:   InChI=1/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22-/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)=120.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.25847  SlogP: 4.24377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114798  Sterimol/B1: 2.53685  Sterimol/B2: 2.91694  Sterimol/B3: 5.6841
  Sterimol/B4: 8.06429  Sterimol/L: 14.4624 
 
 Surface and Volume Properties
  Accessible surface: 559.927  Positive charged surface: 395.965  Negative charged surface: 159.12  Volume: 346.75
  Hydrophobic surface: 473.312  Hydrophilic surface: 86.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01725204
FDA-ZINC00597358