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


CHEMDIV-ZINC00644355

 MMsINC code: MMs00856338
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(CC(O)CNc1cccc(C)c1C)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C24H30N2O4/c1-6-29-24(28)23-17(4)26(5)22-11-10-19(12-20(22)23)30-14-18(27)13-25-21-9-7-8-15(2)16(21)3/h7-12,18,25,27H,6,13-14H2,1-5H3/t18-/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)=116.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -4.66415  SlogP: 4.49126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157566  Sterimol/B1: 2.16804  Sterimol/B2: 2.46786  Sterimol/B3: 4.7938
  Sterimol/B4: 10.0283  Sterimol/L: 21.2024 
 
 Surface and Volume Properties
  Accessible surface: 761.299  Positive charged surface: 502.159  Negative charged surface: 254.459  Volume: 415.25
  Hydrophobic surface: 643.136  Hydrophilic surface: 118.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.