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IFLAB-ZINC04554390

 MMsINC code: MMs02059127
Type: Neutral
Formula: C22H25N3O5
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)NCc1ccccc1)c1cc2OCOc2cc1
InChI:   InChI=1/C22H25N3O5/c26-21(23-13-16-4-2-1-3-5-16)22(27)24-14-18(25-8-10-28-11-9-25)17-6-7-19-20(12-17)30-15-29-19/h1-7,12,18H,8-11,13-15H2,(H,23,26)(H,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -3.61595  SlogP: 1.5831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531489  Sterimol/B1: 3.18637  Sterimol/B2: 4.35757  Sterimol/B3: 5.23323
  Sterimol/B4: 8.64206  Sterimol/L: 19.2787 
 
 Surface and Volume Properties
  Accessible surface: 704.515  Positive charged surface: 492.589  Negative charged surface: 211.926  Volume: 385.625
  Hydrophobic surface: 540.19  Hydrophilic surface: 164.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02059128
IFLAB-ZINC04554390