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


CHEMDIV-ZINC05343549

 MMsINC code: MMs00995792
Type: Neutral
Formula: C21H21N3O4
SMILES:   Oc1cc(cc(C)c1-c1n[nH]c2c1C(N(CCO)C2=O)c1cc(O)ccc1)C
InChI:   InChI=1/C21H21N3O4/c1-11-8-12(2)16(15(27)9-11)18-17-19(23-22-18)21(28)24(6-7-25)20(17)13-4-3-5-14(26)10-13/h3-5,8-10,20,25-27H,6-7H2,1-2H3,(H,22,23)/t20-/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)=118.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.32086  SlogP: 2.73774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209166  Sterimol/B1: 3.67262  Sterimol/B2: 4.89136  Sterimol/B3: 5.32136
  Sterimol/B4: 6.99235  Sterimol/L: 15.0286 
 
 Surface and Volume Properties
  Accessible surface: 587.235  Positive charged surface: 394.756  Negative charged surface: 192.479  Volume: 354.25
  Hydrophobic surface: 390.031  Hydrophilic surface: 197.204
 
 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.