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


ASINEX-ZINC00633142

 MMsINC code: MMs00143773
Type: Ionized
Formula: C23H28N5+
SMILES:   [NH+]1(CCN(CC1)C=1n2c(nc3c2cccc3)C(C#N)=C(C)C=1CC)CC(C)=C
InChI:   InChI=1/C23H27N5/c1-5-18-17(4)19(14-24)22-25-20-8-6-7-9-21(20)28(22)23(18)27-12-10-26(11-13-27)15-16(2)3/h6-9H,2,5,10-13,15H2,1,3-4H3/p+1

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)=113.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.512 g/mol  logS: -4.4689  SlogP: 2.70218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101501  Sterimol/B1: 2.27923  Sterimol/B2: 2.62214  Sterimol/B3: 5.01462
  Sterimol/B4: 10.5731  Sterimol/L: 16.4391 
 
 Surface and Volume Properties
  Accessible surface: 635.489  Positive charged surface: 407.787  Negative charged surface: 227.702  Volume: 396.5
  Hydrophobic surface: 471.777  Hydrophilic surface: 163.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00143771
ASINEX-ZINC00633142