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


ENAMINE-ZINC07002909

 MMsINC code: MMs01718441
Type: Neutral
Formula: C19H27N3O4
SMILES:   O=C1NC(C(C(OCC)=O)=C(N1)CNCCCOCC)c1ccccc1
InChI:   InChI=1/C19H27N3O4/c1-3-25-12-8-11-20-13-15-16(18(23)26-4-2)17(22-19(24)21-15)14-9-6-5-7-10-14/h5-7,9-10,17,20H,3-4,8,11-13H2,1-2H3,(H2,21,22,24)/t17-/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)=19.4491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.442 g/mol  logS: -3.27597  SlogP: 1.9694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492762  Sterimol/B1: 3.20661  Sterimol/B2: 4.43455  Sterimol/B3: 6.15561
  Sterimol/B4: 6.57479  Sterimol/L: 20.1482 
 
 Surface and Volume Properties
  Accessible surface: 674.167  Positive charged surface: 477.408  Negative charged surface: 196.758  Volume: 358.75
  Hydrophobic surface: 490.46  Hydrophilic surface: 183.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01718442
ENAMINE-ZINC07002909