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


PUBCHEM-ZINC00513092

 MMsINC code: MMs02696789
Type: Neutral
Formula: C18H20ClN3
SMILES:   Clc1ccc(Nc2nc3c(n2C(CCC)C)cccc3)cc1
InChI:   InChI=1/C18H20ClN3/c1-3-6-13(2)22-17-8-5-4-7-16(17)21-18(22)20-15-11-9-14(19)10-12-15/h4-5,7-13H,3,6H2,1-2H3,(H,20,21)/t13-/m0/s1

Download   format file 
Drug Similarity  |  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)=59.3015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.832 g/mol  logS: -6.02635  SlogP: 5.8899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106199  Sterimol/B1: 2.22197  Sterimol/B2: 2.46729  Sterimol/B3: 5.3578
  Sterimol/B4: 10.8779  Sterimol/L: 14.4376 
 
 Surface and Volume Properties
  Accessible surface: 574.496  Positive charged surface: 310.845  Negative charged surface: 263.652  Volume: 310.5
  Hydrophobic surface: 510.958  Hydrophilic surface: 63.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.