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


ENAMINE-ZINC04469367

 MMsINC code: MMs01539760
Type: Neutral
Formula: C19H31N3O3
SMILES:   O=C1N(CC(=O)NC2CCCC(C)C2C)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C19H31N3O3/c1-12-7-9-19(10-8-12)17(24)22(18(25)21-19)11-16(23)20-15-6-4-5-13(2)14(15)3/h12-15H,4-11H2,1-3H3,(H,20,23)(H,21,25)/t12-,13-,14-,15-,19-/m0/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)=44.2721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.475 g/mol  logS: -4.38155  SlogP: 2.428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088076  Sterimol/B1: 2.04817  Sterimol/B2: 3.59663  Sterimol/B3: 4.00809
  Sterimol/B4: 7.93549  Sterimol/L: 16.5024 
 
 Surface and Volume Properties
  Accessible surface: 609.094  Positive charged surface: 447.39  Negative charged surface: 161.705  Volume: 347.625
  Hydrophobic surface: 437.676  Hydrophilic surface: 171.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.