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


PUBCHEM-ZINC00367100

 MMsINC code: MMs02664635
Type: Neutral
Formula: C18H19ClN2
SMILES:   Clc1cc2c(nc3c(C4CC(=CC(C4)C3)CC)c2N)cc1
InChI:   InChI=1/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-4-3-13(19)9-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11-,12+/m1/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)=74.3911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.817 g/mol  logS: -4.64232  SlogP: 4.85647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204538  Sterimol/B1: 2.60579  Sterimol/B2: 2.6805  Sterimol/B3: 5.3771
  Sterimol/B4: 6.41715  Sterimol/L: 14.4793 
 
 Surface and Volume Properties
  Accessible surface: 509.82  Positive charged surface: 311.522  Negative charged surface: 193.397  Volume: 287.5
  Hydrophobic surface: 429.283  Hydrophilic surface: 80.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.