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


ENAMINE-ZINC04514855

 MMsINC code: MMs01544759
Type: Neutral
Formula: C20H25N3O5
SMILES:   O=C1N(CC(=O)Nc2cc(ccc2C)C(OC)=O)C(=O)NC12CCCCC2C
InChI:   InChI=1/C20H25N3O5/c1-12-7-8-14(17(25)28-3)10-15(12)21-16(24)11-23-18(26)20(22-19(23)27)9-5-4-6-13(20)2/h7-8,10,13H,4-6,9,11H2,1-3H3,(H,21,24)(H,22,27)/t13-,20+/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)=68.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.436 g/mol  logS: -4.24603  SlogP: 2.22082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545555  Sterimol/B1: 2.00165  Sterimol/B2: 2.8189  Sterimol/B3: 5.17803
  Sterimol/B4: 9.79896  Sterimol/L: 16.194 
 
 Surface and Volume Properties
  Accessible surface: 640.626  Positive charged surface: 443.923  Negative charged surface: 196.703  Volume: 360.75
  Hydrophobic surface: 485.734  Hydrophilic surface: 154.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.