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


PUBCHEM-ZINC03717572

 MMsINC code: MMs03055814
Type: Neutral
Formula: C20H25ClN2
SMILES:   Clc1cc(ccc1)C(N1CCCNCC1)c1cc(ccc1C)C
InChI:   InChI=1/C20H25ClN2/c1-15-7-8-16(2)19(13-15)20(17-5-3-6-18(21)14-17)23-11-4-9-22-10-12-23/h3,5-8,13-14,20,22H,4,9-12H2,1-2H3/t20-/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)=99.5064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.887 g/mol  logS: -4.82391  SlogP: 4.43704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.384827  Sterimol/B1: 2.12778  Sterimol/B2: 4.12825  Sterimol/B3: 6.23889
  Sterimol/B4: 9.42787  Sterimol/L: 11.2077 
 
 Surface and Volume Properties
  Accessible surface: 557.833  Positive charged surface: 356.543  Negative charged surface: 201.29  Volume: 334.625
  Hydrophobic surface: 536.481  Hydrophilic surface: 21.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03055815
PUBCHEM-ZINC03717572