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


ASINEX-ZINC04966213

 MMsINC code: MMs00415062
Type: Neutral
Formula: C21H27N5O2
SMILES:   O(C)c1cc(cc(OC)c1)-c1nn2c(N=C(C)C(C)=C2N2CCN(CC2)C)c1
InChI:   InChI=1/C21H27N5O2/c1-14-15(2)22-20-13-19(16-10-17(27-4)12-18(11-16)28-5)23-26(20)21(14)25-8-6-24(3)7-9-25/h10-13H,6-9H2,1-5H3

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)=160.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.48 g/mol  logS: -3.72287  SlogP: 3.1092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387301  Sterimol/B1: 3.39102  Sterimol/B2: 3.55482  Sterimol/B3: 5.11385
  Sterimol/B4: 8.08556  Sterimol/L: 16.2619 
 
 Surface and Volume Properties
  Accessible surface: 659.063  Positive charged surface: 512.186  Negative charged surface: 146.877  Volume: 378.25
  Hydrophobic surface: 594.262  Hydrophilic surface: 64.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs00415063
ASINEX-ZINC04966213