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


CHEMDIV-ZINC04789713

 MMsINC code: MMs00955529
Type: Neutral
Formula: C19H27N3O2
SMILES:   O=C1N(Cc2cccnc2)C(CC1)(C(=O)NC1CCC(CC1)C)C
InChI:   InChI=1/C19H27N3O2/c1-14-5-7-16(8-6-14)21-18(24)19(2)10-9-17(23)22(19)13-15-4-3-11-20-12-15/h3-4,11-12,14,16H,5-10,13H2,1-2H3,(H,21,24)/t14-,16+,19-/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)=67.1256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -2.88555  SlogP: 2.924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173546  Sterimol/B1: 3.14573  Sterimol/B2: 4.65627  Sterimol/B3: 4.80092
  Sterimol/B4: 6.14611  Sterimol/L: 14.4122 
 
 Surface and Volume Properties
  Accessible surface: 559.912  Positive charged surface: 408.212  Negative charged surface: 151.701  Volume: 334.125
  Hydrophobic surface: 467.763  Hydrophilic surface: 92.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.