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


CHEMDIV-ZINC03657659

 MMsINC code: MMs00915302
Type: Neutral
Formula: C23H21N3O3
SMILES:   O(C)c1ccc(cc1)C1N(C)C(=O)c2c(cccc2)C1C(=O)Nc1ncccc1
InChI:   InChI=1/C23H21N3O3/c1-26-21(15-10-12-16(29-2)13-11-15)20(17-7-3-4-8-18(17)23(26)28)22(27)25-19-9-5-6-14-24-19/h3-14,20-21H,1-2H3,(H,24,25,27)/t20-,21+/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)=115.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -4.35128  SlogP: 3.7349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142061  Sterimol/B1: 2.23912  Sterimol/B2: 2.96885  Sterimol/B3: 6.23082
  Sterimol/B4: 8.53119  Sterimol/L: 18.3761 
 
 Surface and Volume Properties
  Accessible surface: 639.681  Positive charged surface: 440.387  Negative charged surface: 199.293  Volume: 368
  Hydrophobic surface: 565.247  Hydrophilic surface: 74.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.