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


IBS-ZINC06661895

 MMsINC code: MMs01962276
Type: Ionized
Formula: C18H32ClN2+
SMILES:   Clc1ccc(cc1)C(CCC(C)C)CC[NH2+]CCN(C)C
InChI:   InChI=1/C18H31ClN2/c1-15(2)5-6-17(11-12-20-13-14-21(3)4)16-7-9-18(19)10-8-16/h7-10,15,17,20H,5-6,11-14H2,1-4H3/p+1/t17-/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)=50.4678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.921 g/mol  logS: -4.57251  SlogP: 3.3749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527199  Sterimol/B1: 3.24392  Sterimol/B2: 3.5767  Sterimol/B3: 4.01346
  Sterimol/B4: 10.0538  Sterimol/L: 17.0558 
 
 Surface and Volume Properties
  Accessible surface: 660.984  Positive charged surface: 494.951  Negative charged surface: 166.033  Volume: 348.125
  Hydrophobic surface: 587.876  Hydrophilic surface: 73.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01962274
IBS-ZINC06661895