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


CHEMDIV-ZINC02923383

 MMsINC code: MMs00891814
Type: Neutral
Formula: C21H24N2O4
SMILES:   O(CC)c1ccccc1NC(=O)C1N(CCC1)C(OCc1ccccc1)=O
InChI:   InChI=1/C21H24N2O4/c1-2-26-19-13-7-6-11-17(19)22-20(24)18-12-8-14-23(18)21(25)27-15-16-9-4-3-5-10-16/h3-7,9-11,13,18H,2,8,12,14-15H2,1H3,(H,22,24)/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)=84.3309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -4.42824  SlogP: 4.0914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124193  Sterimol/B1: 2.15862  Sterimol/B2: 4.69593  Sterimol/B3: 5.58865
  Sterimol/B4: 7.92972  Sterimol/L: 18.9329 
 
 Surface and Volume Properties
  Accessible surface: 688.1  Positive charged surface: 461.499  Negative charged surface: 226.601  Volume: 363.25
  Hydrophobic surface: 602.414  Hydrophilic surface: 85.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.