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


CHEMBLOCK-ZINC04581112

 MMsINC code: MMs00559477
Type: Neutral
Formula: C21H27N3O3
SMILES:   O=C1N(c2c(cccc2)C12NC(C1C2C(=O)N(C(C)C)C1=O)CC(C)C)C
InChI:   InChI=1/C21H27N3O3/c1-11(2)10-14-16-17(19(26)24(12(3)4)18(16)25)21(22-14)13-8-6-7-9-15(13)23(5)20(21)27/h6-9,11-12,14,16-17,22H,10H2,1-5H3/t14-,16-,17+,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)=56.9622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -3.84869  SlogP: 2.1973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276528  Sterimol/B1: 3.31043  Sterimol/B2: 4.05451  Sterimol/B3: 5.66965
  Sterimol/B4: 9.1493  Sterimol/L: 13.4523 
 
 Surface and Volume Properties
  Accessible surface: 601.077  Positive charged surface: 408.232  Negative charged surface: 192.845  Volume: 360.25
  Hydrophobic surface: 457.511  Hydrophilic surface: 143.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.