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


CHEMDIV-ZINC06743293

 MMsINC code: MMs01008161
Type: Neutral
Formula: C22H23N3O4
SMILES:   Oc1cc(cc(C)c1-c1n[nH]c2c1C(N(CCCO)C2=O)c1cc(O)ccc1)C
InChI:   InChI=1/C22H23N3O4/c1-12-9-13(2)17(16(28)10-12)19-18-20(24-23-19)22(29)25(7-4-8-26)21(18)14-5-3-6-15(27)11-14/h3,5-6,9-11,21,26-28H,4,7-8H2,1-2H3,(H,23,24)/t21-/m0/s1

Download   format file 
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)=109.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.52263  SlogP: 3.12784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158084  Sterimol/B1: 3.58015  Sterimol/B2: 4.31772  Sterimol/B3: 5.33122
  Sterimol/B4: 7.44356  Sterimol/L: 16.458 
 
 Surface and Volume Properties
  Accessible surface: 624.825  Positive charged surface: 407.834  Negative charged surface: 216.991  Volume: 367.375
  Hydrophobic surface: 404.341  Hydrophilic surface: 220.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.