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


IFLAB-ZINC04939621

 MMsINC code: MMs02067188
Type: Neutral
Formula: C21H27N3O4
SMILES:   O1CCN(CC1)CCCNC(CC(=O)Nc1c2c(ccc1)cccc2)C(O)=O
InChI:   InChI=1/C21H27N3O4/c25-20(23-18-8-3-6-16-5-1-2-7-17(16)18)15-19(21(26)27)22-9-4-10-24-11-13-28-14-12-24/h1-3,5-8,19,22H,4,9-15H2,(H,23,25)(H,26,27)/t19-/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)=106.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -3.50069  SlogP: 1.9335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246707  Sterimol/B1: 3.05274  Sterimol/B2: 3.55639  Sterimol/B3: 4.16887
  Sterimol/B4: 8.94281  Sterimol/L: 19.9022 
 
 Surface and Volume Properties
  Accessible surface: 685.096  Positive charged surface: 483.142  Negative charged surface: 191.597  Volume: 375.375
  Hydrophobic surface: 548.774  Hydrophilic surface: 136.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02067189
IFLAB-ZINC04939621