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


PUBCHEM-ZINC05663238

 MMsINC code: MMs03339440
Type: Neutral
Formula: C22H29N3O2
SMILES:   O=C(NCc1ccccc1)C(NC(=O)C)CCCCNCc1ccccc1
InChI:   InChI=1/C22H29N3O2/c1-18(26)25-21(22(27)24-17-20-12-6-3-7-13-20)14-8-9-15-23-16-19-10-4-2-5-11-19/h2-7,10-13,21,23H,8-9,14-17H2,1H3,(H,24,27)(H,25,26)/t21-/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)=70.8902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -3.85109  SlogP: 3.3004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434139  Sterimol/B1: 1.99504  Sterimol/B2: 3.00566  Sterimol/B3: 3.97329
  Sterimol/B4: 11.578  Sterimol/L: 19.9501 
 
 Surface and Volume Properties
  Accessible surface: 735.871  Positive charged surface: 485.713  Negative charged surface: 250.159  Volume: 386.125
  Hydrophobic surface: 636.987  Hydrophilic surface: 98.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03339441
PUBCHEM-ZINC05663238