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


ASINEX-ZINC01341345

 MMsINC code: MMs00239996
Type: Neutral
Formula: C25H30N5+
SMILES:   [NH+](CCNC=1n2nc(cc2N=C(C=1)c1ccccc1)-c1cc(ccc1)C)(CC)CC
InChI:   InChI=1/C25H29N5/c1-4-29(5-2)15-14-26-24-17-22(20-11-7-6-8-12-20)27-25-18-23(28-30(24)25)21-13-9-10-19(3)16-21/h6-13,16-18,26H,4-5,14-15H2,1-3H3/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)=121.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.55 g/mol  logS: -6.18986  SlogP: 3.30562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532061  Sterimol/B1: 2.14143  Sterimol/B2: 4.41735  Sterimol/B3: 5.60166
  Sterimol/B4: 11.8931  Sterimol/L: 17.1667 
 
 Surface and Volume Properties
  Accessible surface: 764.521  Positive charged surface: 493.342  Negative charged surface: 271.179  Volume: 425.25
  Hydrophobic surface: 661.741  Hydrophilic surface: 102.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules


MMs00239997
ASINEX-ZINC01341345