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


ASINEX-ZINC01367140

 MMsINC code: MMs00249353
Type: Neutral
Formula: C20H27N3O4
SMILES:   O1CCCC1CN(CC1=Cc2cc(OCC)ccc2NC1=O)C(=O)N(C)C
InChI:   InChI=1/C20H27N3O4/c1-4-26-16-7-8-18-14(11-16)10-15(19(24)21-18)12-23(20(25)22(2)3)13-17-6-5-9-27-17/h7-8,10-11,17H,4-6,9,12-13H2,1-3H3,(H,21,24)/t17-/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)=195.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -3.0992  SlogP: 2.5834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556545  Sterimol/B1: 3.43239  Sterimol/B2: 3.84681  Sterimol/B3: 5.22433
  Sterimol/B4: 5.52832  Sterimol/L: 19.0688 
 
 Surface and Volume Properties
  Accessible surface: 645.03  Positive charged surface: 504.61  Negative charged surface: 140.42  Volume: 361.625
  Hydrophobic surface: 531.318  Hydrophilic surface: 113.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.