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


PUBCHEM-ZINC06116241

 MMsINC code: MMs03545153
Type: Ionized
Formula: C24H29ClN4+2
SMILES:   Clc1ccc(cc1)C([NH2+]CC[NH+]1CCN(CC1)c1ncccc1)c1ccccc1
InChI:   InChI=1/C24H27ClN4/c25-22-11-9-21(10-12-22)24(20-6-2-1-3-7-20)27-14-15-28-16-18-29(19-17-28)23-8-4-5-13-26-23/h1-13,24,27H,14-19H2/p+2/t24-/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)=137.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.977 g/mol  logS: -4.40039  SlogP: 1.8884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604993  Sterimol/B1: 2.53045  Sterimol/B2: 3.48562  Sterimol/B3: 4.29465
  Sterimol/B4: 9.44457  Sterimol/L: 21.1758 
 
 Surface and Volume Properties
  Accessible surface: 737.379  Positive charged surface: 479.568  Negative charged surface: 257.811  Volume: 417.375
  Hydrophobic surface: 673.097  Hydrophilic surface: 64.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03545152
PUBCHEM-ZINC06116241