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


CHEMDIV-ZINC00219992

 MMsINC code: MMs00843141
Type: Neutral
Formula: C19H23N3O2
SMILES:   O=C1N(N=C(C=C1)c1ccc(cc1)C)CC(=O)N1CCC(CC1)C
InChI:   InChI=1/C19H23N3O2/c1-14-3-5-16(6-4-14)17-7-8-18(23)22(20-17)13-19(24)21-11-9-15(2)10-12-21/h3-8,15H,9-13H2,1-2H3

Download   format file 
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)=92.4108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -4.42759  SlogP: 2.35602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513856  Sterimol/B1: 2.2638  Sterimol/B2: 3.5983  Sterimol/B3: 3.82109
  Sterimol/B4: 8.99176  Sterimol/L: 16.9141 
 
 Surface and Volume Properties
  Accessible surface: 603.263  Positive charged surface: 391.12  Negative charged surface: 212.143  Volume: 325.25
  Hydrophobic surface: 505.413  Hydrophilic surface: 97.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.