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


NCID-ZINC04830554

 MMsINC code: MMs02410740
Type: Neutral
Formula: C21H28N2O4
SMILES:   O(C)c1cc(CC2N(CCc3c2cc(OC)c(OC)c3)C)c(N)cc1OC
InChI:   InChI=1/C21H28N2O4/c1-23-7-6-13-9-18(24-2)20(26-4)11-15(13)17(23)8-14-10-19(25-3)21(27-5)12-16(14)22/h9-12,17H,6-8,22H2,1-5H3/t17-/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)=179.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -3.19197  SlogP: 3.17034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13422  Sterimol/B1: 2.98278  Sterimol/B2: 3.16024  Sterimol/B3: 5.73665
  Sterimol/B4: 7.89761  Sterimol/L: 18.1794 
 
 Surface and Volume Properties
  Accessible surface: 634.666  Positive charged surface: 538.751  Negative charged surface: 95.9153  Volume: 364.5
  Hydrophobic surface: 560.25  Hydrophilic surface: 74.416
 
 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


MMs02410741
NCID-ZINC04830554