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


IFLAB-ZINC01015817

 MMsINC code: MMs01982910
Type: Ionized
Formula: C19H25ClN3O2+
SMILES:   Clc1ccc(cc1)COCC(O)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C19H24ClN3O2/c20-17-6-4-16(5-7-17)14-25-15-18(24)13-22-9-11-23(12-10-22)19-3-1-2-8-21-19/h1-8,18,24H,9-15H2/p+1/t18-/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)=95.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.881 g/mol  logS: -2.83004  SlogP: 1.284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039481  Sterimol/B1: 2.72952  Sterimol/B2: 4.12734  Sterimol/B3: 4.41485
  Sterimol/B4: 4.59249  Sterimol/L: 21.5941 
 
 Surface and Volume Properties
  Accessible surface: 662.363  Positive charged surface: 454.368  Negative charged surface: 207.995  Volume: 356
  Hydrophobic surface: 584.395  Hydrophilic surface: 77.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01982909
IFLAB-ZINC01015817