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


COMGENEX-ZINC04155635

 MMsINC code: MMs01129457
Type: Neutral
Formula: C20H27N3O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)CC(O)C(C)C)Cc1ccccc1C
InChI:   InChI=1/C20H27N3O2/c1-13(2)18(24)12-23-9-8-17-16(11-23)20(25)22-19(21-17)10-15-7-5-4-6-14(15)3/h4-7,13,18,24H,8-12H2,1-3H3,(H,21,22,25)/t18-/m0/s1

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)=70.4218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -3.73514  SlogP: 2.04249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792915  Sterimol/B1: 2.266  Sterimol/B2: 4.79581  Sterimol/B3: 5.96909
  Sterimol/B4: 6.2819  Sterimol/L: 16.4725 
 
 Surface and Volume Properties
  Accessible surface: 614.835  Positive charged surface: 427.931  Negative charged surface: 186.904  Volume: 345.125
  Hydrophobic surface: 464.554  Hydrophilic surface: 150.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01129458
COMGENEX-ZINC04155635