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ASINEX-ZINC01749244

 MMsINC code: MMs00256247
Type: Neutral
Formula: C23H24N2O5
SMILES:   O=C1N(CCCCCC(=O)Nc2cc(ccc2)C(OCC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C23H24N2O5/c1-2-30-23(29)16-9-8-10-17(15-16)24-20(26)13-4-3-7-14-25-21(27)18-11-5-6-12-19(18)22(25)28/h5-6,8-12,15H,2-4,7,13-14H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -5.12733  SlogP: 3.6584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269194  Sterimol/B1: 2.54876  Sterimol/B2: 3.98561  Sterimol/B3: 4.18944
  Sterimol/B4: 9.03592  Sterimol/L: 21.9251 
 
 Surface and Volume Properties
  Accessible surface: 744.022  Positive charged surface: 476.324  Negative charged surface: 267.699  Volume: 390.25
  Hydrophobic surface: 562.265  Hydrophilic surface: 181.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.