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


ENAMINE-ZINC06535576

 MMsINC code: MMs01667963
Type: Neutral
Formula: C23H25N3O5
SMILES:   O(C)c1ccc(cc1)CNC(=O)C(OC(=O)c1cc2N=C(C)C(=O)N(c2cc1)CC)C
InChI:   InChI=1/C23H25N3O5/c1-5-26-20-11-8-17(12-19(20)25-14(2)22(26)28)23(29)31-15(3)21(27)24-13-16-6-9-18(30-4)10-7-16/h6-12,15H,5,13H2,1-4H3,(H,24,27)/t15-/m0/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)=108.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -5.11982  SlogP: 3.2822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276477  Sterimol/B1: 2.50997  Sterimol/B2: 3.85873  Sterimol/B3: 3.91625
  Sterimol/B4: 7.99733  Sterimol/L: 23.1239 
 
 Surface and Volume Properties
  Accessible surface: 741.176  Positive charged surface: 488.444  Negative charged surface: 252.732  Volume: 402.25
  Hydrophobic surface: 566.535  Hydrophilic surface: 174.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.