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


ENAMINE-ZINC03395590

 MMsINC code: MMs01416727
Type: Neutral
Formula: C20H23N3O6
SMILES:   O=C1N(CC(OCC(=O)Nc2ccc(NC(=O)C)cc2)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C20H23N3O6/c1-12(24)21-13-6-8-14(9-7-13)22-17(25)11-29-18(26)10-23-19(27)15-4-2-3-5-16(15)20(23)28/h6-9,15-16H,2-5,10-11H2,1H3,(H,21,24)(H,22,25)/t15-,16-/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)=76.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.419 g/mol  logS: -3.9031  SlogP: 1.3019  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0251878  Sterimol/B1: 2.82664  Sterimol/B2: 3.63916  Sterimol/B3: 4.21308
  Sterimol/B4: 4.22129  Sterimol/L: 23.3075 
 
 Surface and Volume Properties
  Accessible surface: 689.556  Positive charged surface: 452.26  Negative charged surface: 237.297  Volume: 361.75
  Hydrophobic surface: 474.682  Hydrophilic surface: 214.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.