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ASINEX-ZINC04231292

 MMsINC code: MMs00320860
Type: Neutral
Formula: C23H27N3O5
SMILES:   O(CC)c1cc2C=C(CN(CCCO)C(=O)Nc3ccc(OC)cc3)C(=O)Nc2cc1
InChI:   InChI=1/C23H27N3O5/c1-3-31-20-9-10-21-16(14-20)13-17(22(28)25-21)15-26(11-4-12-27)23(29)24-18-5-7-19(30-2)8-6-18/h5-10,13-14,27H,3-4,11-12,15H2,1-2H3,(H,24,29)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.485 g/mol  logS: -4.38364  SlogP: 3.3459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632918  Sterimol/B1: 4.06605  Sterimol/B2: 4.1527  Sterimol/B3: 5.30854
  Sterimol/B4: 9.92098  Sterimol/L: 17.3032 
 
 Surface and Volume Properties
  Accessible surface: 741.53  Positive charged surface: 524.985  Negative charged surface: 216.545  Volume: 405.75
  Hydrophobic surface: 563.779  Hydrophilic surface: 177.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.