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


PUBCHEM-ZINC05134637

 MMsINC code: MMs03209627
Type: Neutral
Formula: C13H25N5O3
SMILES:   O=C(NC(CCCCN)C(=O)NCC(=O)N)C1NCCC1
InChI:   InChI=1/C13H25N5O3/c14-6-2-1-4-10(12(20)17-8-11(15)19)18-13(21)9-5-3-7-16-9/h9-10,16H,1-8,14H2,(H2,15,19)(H,17,20)(H,18,21)/t9-,10-/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)=70.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.375 g/mol  logS: -0.83023  SlogP: -2.0463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725749  Sterimol/B1: 2.70958  Sterimol/B2: 3.59526  Sterimol/B3: 3.88878
  Sterimol/B4: 9.20861  Sterimol/L: 15.701 
 
 Surface and Volume Properties
  Accessible surface: 580.86  Positive charged surface: 463.001  Negative charged surface: 117.859  Volume: 292.625
  Hydrophobic surface: 306.594  Hydrophilic surface: 274.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03209628
PUBCHEM-ZINC05134637