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IFLAB-ZINC04304444

 MMsINC code: MMs02037620
Type: Neutral
Formula: C23H25N3O5
SMILES:   O1C=C(OCC(=O)NCc2occc2)C(=O)C=C1CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C23H25N3O5/c27-21-13-20(15-25-8-10-26(11-9-25)18-5-2-1-3-6-18)30-16-22(21)31-17-23(28)24-14-19-7-4-12-29-19/h1-7,12-13,16H,8-11,14-15,17H2,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -4.80267  SlogP: 2.3256  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0496094  Sterimol/B1: 2.39408  Sterimol/B2: 3.58835  Sterimol/B3: 4.54289
  Sterimol/B4: 9.00123  Sterimol/L: 21.1984 
 
 Surface and Volume Properties
  Accessible surface: 739.412  Positive charged surface: 452.136  Negative charged surface: 287.277  Volume: 399
  Hydrophobic surface: 593.937  Hydrophilic surface: 145.475
 
 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


MMs02037621
IFLAB-ZINC04304444