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


ANALYTICONDISCOVERY-ZINC05413469

 MMsINC code: MMs00036701
Type: Neutral
Formula: C18H33N5O3
SMILES:   O=C(NC(CC1CCCCC1)C(=O)N)C1N(CCNC1)C(=O)NC(C)C
InChI:   InChI=1/C18H33N5O3/c1-12(2)21-18(26)23-9-8-20-11-15(23)17(25)22-14(16(19)24)10-13-6-4-3-5-7-13/h12-15,20H,3-11H2,1-2H3,(H2,19,24)(H,21,26)(H,22,25)/t14-,15+/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)=102.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.494 g/mol  logS: -3.52271  SlogP: 0.3187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817928  Sterimol/B1: 3.34438  Sterimol/B2: 4.46092  Sterimol/B3: 4.48365
  Sterimol/B4: 7.55567  Sterimol/L: 16.6555 
 
 Surface and Volume Properties
  Accessible surface: 645.204  Positive charged surface: 516.862  Negative charged surface: 128.343  Volume: 364.5
  Hydrophobic surface: 453.031  Hydrophilic surface: 192.173
 
 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


MMs00036702
ANALYTICONDISCOVERY-ZINC05413469