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


ENAMINE-ZINC07158150

 MMsINC code: MMs01723523
Type: Neutral
Formula: C19H30N4O
SMILES:   O=C(NC1CCCCC1C)C(N1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C19H30N4O/c1-15-7-3-4-8-17(15)21-19(24)16(2)22-11-13-23(14-12-22)18-9-5-6-10-20-18/h5-6,9-10,15-17H,3-4,7-8,11-14H2,1-2H3,(H,21,24)/t15-,16+,17+/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)=131.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.476 g/mol  logS: -2.58483  SlogP: 2.287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08038  Sterimol/B1: 2.49869  Sterimol/B2: 2.92247  Sterimol/B3: 5.44533
  Sterimol/B4: 5.79744  Sterimol/L: 17.9938 
 
 Surface and Volume Properties
  Accessible surface: 593.513  Positive charged surface: 457.585  Negative charged surface: 135.928  Volume: 344.625
  Hydrophobic surface: 517.862  Hydrophilic surface: 75.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01723524
ENAMINE-ZINC07158150