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


ANALYTICONDISCOVERY-ZINC05413490

 MMsINC code: MMs00036705
Type: Neutral
Formula: C21H37N5O3
SMILES:   O=C(NC(CC1CCCCC1)C(=O)N)C1N(CCNC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C21H37N5O3/c22-19(27)17(13-15-7-3-1-4-8-15)25-20(28)18-14-23-11-12-26(18)21(29)24-16-9-5-2-6-10-16/h15-18,23H,1-14H2,(H2,22,27)(H,24,29)(H,25,28)/t17-,18+/m0/s1

Download   format file 
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)=97.1679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.559 g/mol  logS: -4.33943  SlogP: 1.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623012  Sterimol/B1: 3.38676  Sterimol/B2: 4.18697  Sterimol/B3: 5.52779
  Sterimol/B4: 6.88096  Sterimol/L: 17.9024 
 
 Surface and Volume Properties
  Accessible surface: 692.574  Positive charged surface: 572.717  Negative charged surface: 119.857  Volume: 405.625
  Hydrophobic surface: 550.479  Hydrophilic surface: 142.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.