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


ASINEX-ZINC04388711

 MMsINC code: MMs00332326
Type: Ionized
Formula: C14H24N5O+
SMILES:   O=C(N(CC)CC)C[NH+]1CCN(CC1)c1ncccn1
InChI:   InChI=1/C14H23N5O/c1-3-18(4-2)13(20)12-17-8-10-19(11-9-17)14-15-6-5-7-16-14/h5-7H,3-4,8-12H2,1-2H3/p+1

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)=50.4181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.38 g/mol  logS: -1.56023  SlogP: -0.9501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821011  Sterimol/B1: 2.3332  Sterimol/B2: 2.78615  Sterimol/B3: 4.2741
  Sterimol/B4: 5.95014  Sterimol/L: 17.0977 
 
 Surface and Volume Properties
  Accessible surface: 546.997  Positive charged surface: 453.302  Negative charged surface: 93.6956  Volume: 291
  Hydrophobic surface: 430.978  Hydrophilic surface: 116.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00332325
ASINEX-ZINC04388711