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


AURORAFEINCHEMIE-ZINC04024751

MMsINC code: MMs00461146

Type: Neutral
Formula: C20H29N3O4
SMILES:   Oc1ccc(cc1)CC(NC(=O)C1N(CCC1)C(=O)CCCCC)C(=O)N
InChI:   InChI=1/C20H29N3O4/c1-2-3-4-7-18(25)23-12-5-6-17(23)20(27)22-16(19(21)26)13-14-8-10-15(24)11-9-14/h8-11,16-17,24H,2-7,12-13H2,1H3,(H2,21,26)(H,22,27)/t16-,17-/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)=86.5955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.469 g/mol  logS: -3.88284  SlogP: 1.47607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164448  Sterimol/B1: 3.99663  Sterimol/B2: 5.00189  Sterimol/B3: 5.74874
  Sterimol/B4: 8.56607  Sterimol/L: 15.7221 
 
 Surface and Volume Properties
  Accessible surface: 680.155  Positive charged surface: 493.445  Negative charged surface: 186.71  Volume: 372
  Hydrophobic surface: 481.851  Hydrophilic surface: 198.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.