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


PUBCHEM-ZINC04548299

 MMsINC code: MMs03132143
Type: Neutral
Formula: C16H25N3O3
SMILES:   O=C1N(CC(=O)N2C(CCCC2C)C)C(=O)NC12CCCC2
InChI:   InChI=1/C16H25N3O3/c1-11-6-5-7-12(2)19(11)13(20)10-18-14(21)16(17-15(18)22)8-3-4-9-16/h11-12H,3-10H2,1-2H3,(H,17,22)/t11-,12-/m1/s1

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)=53.7505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -2.46556  SlogP: 1.6405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943564  Sterimol/B1: 2.35573  Sterimol/B2: 3.25277  Sterimol/B3: 4.76715
  Sterimol/B4: 6.55841  Sterimol/L: 14.9691 
 
 Surface and Volume Properties
  Accessible surface: 534.268  Positive charged surface: 384.018  Negative charged surface: 150.25  Volume: 297.25
  Hydrophobic surface: 399.378  Hydrophilic surface: 134.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.