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


CHEMBRIDGE-ZINC02486588

 MMsINC code: MMs00710554
Type: Ionized
Formula: C14H20N3O3-
SMILES:   O=C(NCCCn1ccnc1)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C14H21N3O3/c18-13(11-4-1-2-5-12(11)14(19)20)16-6-3-8-17-9-7-15-10-17/h7,9-12H,1-6,8H2,(H,16,18)(H,19,20)/p-1/t11-,12+/m1/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)=-6.73591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.332 g/mol  logS: -1.60952  SlogP: 0.2121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703355  Sterimol/B1: 2.51473  Sterimol/B2: 3.22676  Sterimol/B3: 4.1756
  Sterimol/B4: 5.86175  Sterimol/L: 15.7877 
 
 Surface and Volume Properties
  Accessible surface: 517.625  Positive charged surface: 379.713  Negative charged surface: 137.912  Volume: 269.125
  Hydrophobic surface: 387.347  Hydrophilic surface: 130.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00710553
CHEMBRIDGE-ZINC02486588