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


ASINEX-ZINC00906099

 MMsINC code: MMs00214998
Type: Neutral
Formula: C29H37N5O4
SMILES:   O1CCCC1CN(C(C(=O)NC1CCCCC1)c1ccc(OCC)cc1)C(=O)Cn1nnc2c1cccc2
InChI:   InChI=1/C29H37N5O4/c1-2-37-23-16-14-21(15-17-23)28(29(36)30-22-9-4-3-5-10-22)33(19-24-11-8-18-38-24)27(35)20-34-26-13-7-6-12-25(26)31-32-34/h6-7,12-17,22,24,28H,2-5,8-11,18-20H2,1H3,(H,30,36)/t24-,28-/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)=164.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.646 g/mol  logS: -5.60147  SlogP: 4.3897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257495  Sterimol/B1: 1.969  Sterimol/B2: 4.58114  Sterimol/B3: 6.67213
  Sterimol/B4: 12.8173  Sterimol/L: 19.1715 
 
 Surface and Volume Properties
  Accessible surface: 850.042  Positive charged surface: 590.739  Negative charged surface: 259.303  Volume: 505
  Hydrophobic surface: 738.06  Hydrophilic surface: 111.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.