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


CHEMDIV-ZINC06806699

 MMsINC code: MMs01034150
Type: Neutral
Formula: C19H27N3O2
SMILES:   O=C1N(CC(NC(=O)Nc2ccc(cc2)C(C)C)C1)C1CCCC1
InChI:   InChI=1/C19H27N3O2/c1-13(2)14-7-9-15(10-8-14)20-19(24)21-16-11-18(23)22(12-16)17-5-3-4-6-17/h7-10,13,16-17H,3-6,11-12H2,1-2H3,(H2,20,21,24)/t16-/m0/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)=44.8579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -3.98581  SlogP: 3.475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468457  Sterimol/B1: 2.536  Sterimol/B2: 3.67962  Sterimol/B3: 4.02809
  Sterimol/B4: 6.28777  Sterimol/L: 19.3108 
 
 Surface and Volume Properties
  Accessible surface: 624.677  Positive charged surface: 436.03  Negative charged surface: 188.647  Volume: 334.625
  Hydrophobic surface: 481.995  Hydrophilic surface: 142.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.