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


IBS-ZINC06661006

 MMsINC code: MMs01961437
Type: Ionized
Formula: C21H22ClN4O2+
SMILES:   Clc1ccccc1C1C2=C(Oc3c1ccc(O)c3)N=CN(CC[NH+](C)C)C2=N
InChI:   InChI=1/C21H21ClN4O2/c1-25(2)9-10-26-12-24-21-19(20(26)23)18(14-5-3-4-6-16(14)22)15-8-7-13(27)11-17(15)28-21/h3-8,11-12,18,23,27H,9-10H2,1-2H3/p+1/b23-20+/t18-/m0/s1

Download   format file 
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)=37.7902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.886 g/mol  logS: -5.2591  SlogP: 2.24717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124335  Sterimol/B1: 3.07903  Sterimol/B2: 5.59296  Sterimol/B3: 5.96241
  Sterimol/B4: 5.99839  Sterimol/L: 16.0677 
 
 Surface and Volume Properties
  Accessible surface: 598.488  Positive charged surface: 402.749  Negative charged surface: 195.739  Volume: 372.125
  Hydrophobic surface: 442.774  Hydrophilic surface: 155.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01961436
IBS-ZINC06661006