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


NCID-ZINC05721746

 MMsINC code: MMs02488850
Type: Neutral
Formula: C21H27N3O5
SMILES:   O(C(=O)C(CCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)N)C(OCC)=O)CC
InChI:   InChI=1/C21H27N3O5/c1-3-28-20(26)13(21(27)29-4-2)9-10-16-18-14(11-17(23-16)19(22)25)12-7-5-6-8-15(12)24-18/h5-8,13,16-17,23-24H,3-4,9-11H2,1-2H3,(H2,22,25)/t16-,17-/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)=58.4469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.463 g/mol  logS: -3.66141  SlogP: 1.82667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116154  Sterimol/B1: 2.51587  Sterimol/B2: 3.01543  Sterimol/B3: 6.42998
  Sterimol/B4: 9.26578  Sterimol/L: 18.545 
 
 Surface and Volume Properties
  Accessible surface: 701.889  Positive charged surface: 480.631  Negative charged surface: 215.729  Volume: 382.625
  Hydrophobic surface: 474.23  Hydrophilic surface: 227.659
 
 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


MMs02488851
NCID-ZINC05721746