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


CHEMDIV-ZINC06817914

 MMsINC code: MMs01041443
Type: Neutral
Formula: C20H21N3O3
SMILES:   O(C)c1cc(ccc1)C(=O)NC=1NC(=O)CC(N=1)c1ccc(cc1)CC
InChI:   InChI=1/C20H21N3O3/c1-3-13-7-9-14(10-8-13)17-12-18(24)22-20(21-17)23-19(25)15-5-4-6-16(11-15)26-2/h4-11,17H,3,12H2,1-2H3,(H2,21,22,23,24,25)/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)=56.1396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -5.0798  SlogP: 2.70007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312531  Sterimol/B1: 2.35241  Sterimol/B2: 2.97322  Sterimol/B3: 3.54691
  Sterimol/B4: 10.845  Sterimol/L: 16.5745 
 
 Surface and Volume Properties
  Accessible surface: 634.257  Positive charged surface: 413.132  Negative charged surface: 221.125  Volume: 337.875
  Hydrophobic surface: 476.893  Hydrophilic surface: 157.364
 
 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.