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ASINEX-ZINC04312451

 MMsINC code: MMs00324596
Type: Tautomer
Formula: C25H27NO5
SMILES:   O(CC=C)c1ccc(cc1)C\1N(CCCOC)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C25H27NO5/c1-4-15-31-20-12-10-18(11-13-20)22-21(23(27)19-8-6-17(2)7-9-19)24(28)25(29)26(22)14-5-16-30-3/h4,6-13,22,27H,1,5,14-16H2,2-3H3/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -5.22754  SlogP: 4.11352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0848626  Sterimol/B1: 2.27099  Sterimol/B2: 5.77484  Sterimol/B3: 6.34277
  Sterimol/B4: 7.15592  Sterimol/L: 18.3132 
 
 Surface and Volume Properties
  Accessible surface: 725.403  Positive charged surface: 476.756  Negative charged surface: 248.647  Volume: 413.5
  Hydrophobic surface: 564.747  Hydrophilic surface: 160.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00324593
ASINEX-ZINC04312451