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


IBS-ZINC05148145

 MMsINC code: MMs01924355
Type: Neutral
Formula: C14H24N6O3
SMILES:   O(CCCNc1nc(N2CC(CCC2)C)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C14H24N6O3/c1-10-5-3-7-19(9-10)13-11(20(21)22)12(15)17-14(18-13)16-6-4-8-23-2/h10H,3-9H2,1-2H3,(H3,15,16,17,18)/t10-/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)=53.2878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.385 g/mol  logS: -3.04731  SlogP: 1.6517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663892  Sterimol/B1: 2.36065  Sterimol/B2: 2.46425  Sterimol/B3: 6.01919
  Sterimol/B4: 8.00265  Sterimol/L: 17.4526 
 
 Surface and Volume Properties
  Accessible surface: 611.269  Positive charged surface: 474.006  Negative charged surface: 137.263  Volume: 308.125
  Hydrophobic surface: 390.741  Hydrophilic surface: 220.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.