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ASINEX-ZINC00804023

 MMsINC code: MMs00171642
Type: Neutral
Formula: C25H26N4O3
SMILES:   O1c2n(nc(c2C(C(C#N)=C1N)c1cc(OCC)c(OCC)cc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C25H26N4O3/c1-5-30-20-12-9-17(13-21(20)31-6-2)23-19(14-26)24(27)32-25-22(23)16(4)28-29(25)18-10-7-15(3)8-11-18/h7-13,23H,5-6,27H2,1-4H3/t23-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.508 g/mol  logS: -6.29511  SlogP: 4.50472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142498  Sterimol/B1: 2.54395  Sterimol/B2: 3.72853  Sterimol/B3: 6.95132
  Sterimol/B4: 9.23045  Sterimol/L: 19.0436 
 
 Surface and Volume Properties
  Accessible surface: 749.453  Positive charged surface: 474.807  Negative charged surface: 274.646  Volume: 424
  Hydrophobic surface: 561.561  Hydrophilic surface: 187.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.