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


CHEMDIV-ZINC04924419

 MMsINC code: MMs00968580
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(CC)c1cc(ccc1OCC)CCNC(=O)CN1CC(CC1=O)c1ccccc1
InChI:   InChI=1/C24H30N2O4/c1-3-29-21-11-10-18(14-22(21)30-4-2)12-13-25-23(27)17-26-16-20(15-24(26)28)19-8-6-5-7-9-19/h5-11,14,20H,3-4,12-13,15-17H2,1-2H3,(H,25,27)/t20-/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)=101.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -4.14893  SlogP: 3.15877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840738  Sterimol/B1: 2.19781  Sterimol/B2: 5.17609  Sterimol/B3: 6.07273
  Sterimol/B4: 6.75308  Sterimol/L: 21.4012 
 
 Surface and Volume Properties
  Accessible surface: 779.434  Positive charged surface: 533.991  Negative charged surface: 245.443  Volume: 413.5
  Hydrophobic surface: 631.629  Hydrophilic surface: 147.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.