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ASINEX-ZINC01801393

 MMsINC code: MMs00257909
Type: Neutral
Formula: C24H26N2O5
SMILES:   O=C1N(C(C(C)C)C(=O)Nc2cc(ccc2)C(OCCCC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C24H26N2O5/c1-4-5-13-31-24(30)16-9-8-10-17(14-16)25-21(27)20(15(2)3)26-22(28)18-11-6-7-12-19(18)23(26)29/h6-12,14-15,20H,4-5,13H2,1-3H3,(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -6.08784  SlogP: 3.9028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477338  Sterimol/B1: 4.22757  Sterimol/B2: 4.28204  Sterimol/B3: 4.71374
  Sterimol/B4: 6.82691  Sterimol/L: 22.2215 
 
 Surface and Volume Properties
  Accessible surface: 719.189  Positive charged surface: 441.958  Negative charged surface: 277.231  Volume: 406.25
  Hydrophobic surface: 549.484  Hydrophilic surface: 169.705
 
 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.