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


ASINEX-ZINC00804141

 MMsINC code: MMs00171693
Type: Neutral
Formula: C24H23N5O
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1cc2c3c(n(c2cc1)CC)cccc3)CCC
InChI:   InChI=1/C24H23N5O/c1-3-7-18-22-21(17(13-25)23(26)30-24(22)28-27-18)14-10-11-20-16(12-14)15-8-5-6-9-19(15)29(20)4-2/h5-6,8-12,21H,3-4,7,26H2,1-2H3,(H,27,28)/t21-/m1/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)=79.2186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.482 g/mol  logS: -6.42293  SlogP: 4.97455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254044  Sterimol/B1: 2.4815  Sterimol/B2: 4.63264  Sterimol/B3: 5.85299
  Sterimol/B4: 8.59714  Sterimol/L: 14.751 
 
 Surface and Volume Properties
  Accessible surface: 634.175  Positive charged surface: 388.36  Negative charged surface: 239.47  Volume: 388.25
  Hydrophobic surface: 398.208  Hydrophilic surface: 235.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.