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


PUBCHEM-ZINC02020739

 MMsINC code: MMs02856040
Type: Neutral
Formula: C16H24N2O3
SMILES:   O(C(=O)c1ccc(NCC)cc1)CC(O)CN1CCCC1
InChI:   InChI=1/C16H24N2O3/c1-2-17-14-7-5-13(6-8-14)16(20)21-12-15(19)11-18-9-3-4-10-18/h5-8,15,17,19H,2-4,9-12H2,1H3/t15-/m1/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)=70.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -2.13801  SlogP: 1.7319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209016  Sterimol/B1: 2.61963  Sterimol/B2: 3.19313  Sterimol/B3: 3.30343
  Sterimol/B4: 6.40038  Sterimol/L: 19.5749 
 
 Surface and Volume Properties
  Accessible surface: 585.682  Positive charged surface: 438.051  Negative charged surface: 147.631  Volume: 298.875
  Hydrophobic surface: 471.5  Hydrophilic surface: 114.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02856041
PUBCHEM-ZINC02020739