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


IBS-ZINC06662515

 MMsINC code: MMs01962882
Type: Neutral
Formula: C20H28ClN2+
SMILES:   Clc1ccc(cc1)C(CCC(C)C)CC[NH2+]Cc1ncccc1
InChI:   InChI=1/C20H27ClN2/c1-16(2)6-7-18(17-8-10-19(21)11-9-17)12-14-22-15-20-5-3-4-13-23-20/h3-5,8-11,13,16,18,22H,6-7,12,14-15H2,1-2H3/p+1/t18-/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)=46.1758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.911 g/mol  logS: -5.3373  SlogP: 4.6749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639665  Sterimol/B1: 2.41211  Sterimol/B2: 2.50867  Sterimol/B3: 5.13133
  Sterimol/B4: 10.0781  Sterimol/L: 17.286 
 
 Surface and Volume Properties
  Accessible surface: 664.893  Positive charged surface: 442.67  Negative charged surface: 222.223  Volume: 357
  Hydrophobic surface: 596.024  Hydrophilic surface: 68.869
 
 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:  
   

Ions/Tautomers related molecules


MMs01962883
IBS-ZINC06662515