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


PUBCHEM-ZINC04720541

 MMsINC code: MMs03163031
Type: Neutral
Formula: C22H31N3O4
SMILES:   O(C)c1cc(ccc1)CC=1NC(=O)C2=C(N=1)CCN(C2)CC(O)COCCCC
InChI:   InChI=1/C22H31N3O4/c1-3-4-10-29-15-17(26)13-25-9-8-20-19(14-25)22(27)24-21(23-20)12-16-6-5-7-18(11-16)28-2/h5-7,11,17,26H,3-4,8-10,12-15H2,1-2H3,(H,23,24,27)/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)=79.6227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -3.76769  SlogP: 1.90337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331597  Sterimol/B1: 4.03515  Sterimol/B2: 4.08588  Sterimol/B3: 4.17281
  Sterimol/B4: 5.21586  Sterimol/L: 23.6749 
 
 Surface and Volume Properties
  Accessible surface: 751.781  Positive charged surface: 585.125  Negative charged surface: 166.656  Volume: 399
  Hydrophobic surface: 586.753  Hydrophilic surface: 165.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03163032
PUBCHEM-ZINC04720541