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


ASINEX-ZINC04861498

 MMsINC code: MMs00388174
Type: Neutral
Formula: C22H31N3O4
SMILES:   O1CCCC1CN(CC1=Cc2cc(OCC)ccc2NC1=O)C(=O)N(CC)CC
InChI:   InChI=1/C22H31N3O4/c1-4-24(5-2)22(27)25(15-19-8-7-11-29-19)14-17-12-16-13-18(28-6-3)9-10-20(16)23-21(17)26/h9-10,12-13,19H,4-8,11,14-15H2,1-3H3,(H,23,26)/t19-/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)=163.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -3.75362  SlogP: 3.3636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112492  Sterimol/B1: 2.33915  Sterimol/B2: 6.20561  Sterimol/B3: 6.32142
  Sterimol/B4: 6.69038  Sterimol/L: 17.2917 
 
 Surface and Volume Properties
  Accessible surface: 681.27  Positive charged surface: 506.81  Negative charged surface: 174.461  Volume: 396.75
  Hydrophobic surface: 534.095  Hydrophilic surface: 147.175
 
 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.