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


ASINEX-ZINC00662787

 MMsINC code: MMs00146690
Type: Neutral
Formula: C25H26N4+2
SMILES:   [nH+]1c2c([nH]c1C(C(C)c1[nH+]c3c([nH]1)cccc3)Cc1ccc(cc1)C)cc
cc2
InChI:   InChI=1/C25H24N4/c1-16-11-13-18(14-12-16)15-19(25-28-22-9-5-6-10-23(22)29-25)17(2)24-26-20-7-3-4-8-21(20)27-24/h3-14,17,19H,15H2,1-2H3,(H,26,27)(H,28,29)/p+2/t17-,19-/m1/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)=62.3399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.511 g/mol  logS: -6.08316  SlogP: 4.71579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185247  Sterimol/B1: 2.66587  Sterimol/B2: 5.46972  Sterimol/B3: 5.98819
  Sterimol/B4: 7.05306  Sterimol/L: 16.8684 
 
 Surface and Volume Properties
  Accessible surface: 676.477  Positive charged surface: 435.279  Negative charged surface: 241.198  Volume: 397.875
  Hydrophobic surface: 590.694  Hydrophilic surface: 85.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 2
 
 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


MMs00146691
ASINEX-ZINC00662787