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


FDA-ZINC03831014

 MMsINC code: MMs01726917
Type: Neutral
Formula: C20H25N3O
SMILES:   O=C(N(CC)CC)C1C=C2C(N(C1)C)Cc1c3c2cccc3[nH]c1
InChI:   InChI=1/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/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)=84.4349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.44 g/mol  logS: -2.87183  SlogP: 2.90597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121945  Sterimol/B1: 2.42173  Sterimol/B2: 4.03534  Sterimol/B3: 6.05277
  Sterimol/B4: 7.87267  Sterimol/L: 14.7485 
 
 Surface and Volume Properties
  Accessible surface: 572.768  Positive charged surface: 406.561  Negative charged surface: 161.884  Volume: 332.125
  Hydrophobic surface: 449.73  Hydrophilic surface: 123.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01726918
FDA-ZINC03831014