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


ASINEX-ZINC01330599

 MMsINC code: MMs00237337
Type: Neutral
Formula: C23H30N5+
SMILES:   [NH+]1(CCC(CC1)C)C(c1ccc(cc1)C)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C23H29N5/c1-18-8-10-21(11-9-18)22(27-15-12-19(2)13-16-27)23-24-25-26-28(23)17-14-20-6-4-3-5-7-20/h3-11,19,22H,12-17H2,1-2H3/p+1/t22-/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)=49.5649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.528 g/mol  logS: -4.24891  SlogP: 2.99029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231142  Sterimol/B1: 2.07252  Sterimol/B2: 4.47556  Sterimol/B3: 6.39111
  Sterimol/B4: 10.0693  Sterimol/L: 16.2446 
 
 Surface and Volume Properties
  Accessible surface: 666.921  Positive charged surface: 421.405  Negative charged surface: 211.87  Volume: 396.5
  Hydrophobic surface: 603.411  Hydrophilic surface: 63.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules


MMs00237338
ASINEX-ZINC01330599