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


IBS-ZINC04812522

 MMsINC code: MMs01896099
Type: Ionized
Formula: C15H25N4O4+
SMILES:   O1CC[NH+](CC1)CCN\C=C/1\C(=O)N(CCCC)C(=O)NC\1=O
InChI:   InChI=1/C15H24N4O4/c1-2-3-5-19-14(21)12(13(20)17-15(19)22)11-16-4-6-18-7-9-23-10-8-18/h11,16H,2-10H2,1H3,(H,17,20,22)/p+1/b12-11-

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)=21.9108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.389 g/mol  logS: -1.68008  SlogP: -1.7465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481069  Sterimol/B1: 2.12968  Sterimol/B2: 2.95656  Sterimol/B3: 4.00632
  Sterimol/B4: 8.48176  Sterimol/L: 17.1856 
 
 Surface and Volume Properties
  Accessible surface: 600.348  Positive charged surface: 466.892  Negative charged surface: 133.456  Volume: 316.25
  Hydrophobic surface: 385.622  Hydrophilic surface: 214.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs01896097
IBS-ZINC04812522