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


CHEMDIV-ZINC03037358

 MMsINC code: MMs00906333
Type: Neutral
Formula: C21H23N3O4
SMILES:   O1CCN(CC1)C(=O)C1(O)N(c2ccc(cc2)CC)C(=O)Nc2c1cccc2
InChI:   InChI=1/C21H23N3O4/c1-2-15-7-9-16(10-8-15)24-20(26)22-18-6-4-3-5-17(18)21(24,27)19(25)23-11-13-28-14-12-23/h3-10,27H,2,11-14H2,1H3,(H,22,26)/t21-/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)=136.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.46908  SlogP: 2.61647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150487  Sterimol/B1: 3.22456  Sterimol/B2: 4.82139  Sterimol/B3: 5.14574
  Sterimol/B4: 5.58792  Sterimol/L: 16.043 
 
 Surface and Volume Properties
  Accessible surface: 583.729  Positive charged surface: 386.989  Negative charged surface: 196.74  Volume: 355.625
  Hydrophobic surface: 448.643  Hydrophilic surface: 135.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.