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


PUBCHEM-ZINC06495314

 MMsINC code: MMs03767940
Type: Ionized
Formula: C16H21ClN3O+
SMILES:   Clc1cc2C[NH+](CC3CCC3)C(CN3c2c(NC3=O)c1)C
InChI:   InChI=1/C16H20ClN3O/c1-10-7-20-15-12(9-19(10)8-11-3-2-4-11)5-13(17)6-14(15)18-16(20)21/h5-6,10-11H,2-4,7-9H2,1H3,(H,18,21)/p+1/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)=59.7309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.817 g/mol  logS: -3.70189  SlogP: 2.5454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135491  Sterimol/B1: 2.39365  Sterimol/B2: 2.83251  Sterimol/B3: 4.35665
  Sterimol/B4: 9.39758  Sterimol/L: 13.0768 
 
 Surface and Volume Properties
  Accessible surface: 527.153  Positive charged surface: 213.59  Negative charged surface: 155.944  Volume: 294.75
  Hydrophobic surface: 424.536  Hydrophilic surface: 102.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03767939
PUBCHEM-ZINC06495314