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ASINEX-ZINC00814141

 MMsINC code: MMs00177422
Type: Neutral
Formula: C24H23N5O4
SMILES:   O1c2n(nc(c2C(C(C#N)=C1N)c1cc(OCC)c(OCC(=O)N)cc1)C)-c1ccccc1
InChI:   InChI=1/C24H23N5O4/c1-3-31-19-11-15(9-10-18(19)32-13-20(26)30)22-17(12-25)23(27)33-24-21(22)14(2)28-29(24)16-7-5-4-6-8-16/h4-11,22H,3,13,27H2,1-2H3,(H2,26,30)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=128.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.479 g/mol  logS: -5.77254  SlogP: 2.6617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168861  Sterimol/B1: 2.57475  Sterimol/B2: 3.75642  Sterimol/B3: 6.98279
  Sterimol/B4: 10.0457  Sterimol/L: 17.5107 
 
 Surface and Volume Properties
  Accessible surface: 739.649  Positive charged surface: 454.45  Negative charged surface: 285.199  Volume: 412.375
  Hydrophobic surface: 459.538  Hydrophilic surface: 280.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.