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


CHEMDIV-ZINC06842390

 MMsINC code: MMs01046465
Type: Neutral
Formula: C20H27N3O4
SMILES:   O1CCCC1CNC(=O)C1CCCN(C1)C(=O)N1CCOc2c1cccc2
InChI:   InChI=1/C20H27N3O4/c24-19(21-13-16-6-4-11-26-16)15-5-3-9-22(14-15)20(25)23-10-12-27-18-8-2-1-7-17(18)23/h1-2,7-8,15-16H,3-6,9-14H2,(H,21,24)/t15-,16+/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)=126.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -2.59188  SlogP: 2.0126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059324  Sterimol/B1: 2.3319  Sterimol/B2: 2.375  Sterimol/B3: 5.11372
  Sterimol/B4: 8.84763  Sterimol/L: 18.2789 
 
 Surface and Volume Properties
  Accessible surface: 643.693  Positive charged surface: 485.178  Negative charged surface: 158.514  Volume: 354.5
  Hydrophobic surface: 564.078  Hydrophilic surface: 79.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.