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ASINEX-ZINC04240705

 MMsINC code: MMs00321244
Type: Neutral
Formula: C24H26N2O5
SMILES:   o1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1ccc(OC)cc1)Cc1occc1
InChI:   InChI=1/C24H26N2O5/c1-29-19-12-10-17(11-13-19)22(23(27)25-18-6-2-3-7-18)26(16-20-8-4-14-30-20)24(28)21-9-5-15-31-21/h4-5,8-15,18,22H,2-3,6-7,16H2,1H3,(H,25,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -5.64283  SlogP: 4.6856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31653  Sterimol/B1: 2.06537  Sterimol/B2: 3.06114  Sterimol/B3: 7.5711
  Sterimol/B4: 9.49201  Sterimol/L: 14.5031 
 
 Surface and Volume Properties
  Accessible surface: 677.005  Positive charged surface: 439.445  Negative charged surface: 237.559  Volume: 405.375
  Hydrophobic surface: 618.613  Hydrophilic surface: 58.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.