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ASINEX-ZINC00881426

 MMsINC code: MMs00205991
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(CC)c1cc(NC(=O)c2cccnc2)c(OCC)cc1NC(=O)c1ccccc1C
InChI:   InChI=1/C24H25N3O4/c1-4-30-21-14-20(27-24(29)18-11-7-6-9-16(18)3)22(31-5-2)13-19(21)26-23(28)17-10-8-12-25-15-17/h6-15H,4-5H2,1-3H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -5.29582  SlogP: 4.69202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190748  Sterimol/B1: 2.22577  Sterimol/B2: 2.43033  Sterimol/B3: 3.56969
  Sterimol/B4: 12.231  Sterimol/L: 20.5057 
 
 Surface and Volume Properties
  Accessible surface: 734.162  Positive charged surface: 502.962  Negative charged surface: 231.199  Volume: 407.625
  Hydrophobic surface: 618.534  Hydrophilic surface: 115.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Ions/Tautomers related molecules: no related molecules available.