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IFLAB-ZINC04554397

 MMsINC code: MMs02059133
Type: Neutral
Formula: C22H26N2O5
SMILES:   O1CCN(CC1)C(CNC(=O)Cc1ccc(OC)cc1)c1cc2OCOc2cc1
InChI:   InChI=1/C22H26N2O5/c1-26-18-5-2-16(3-6-18)12-22(25)23-14-19(24-8-10-27-11-9-24)17-4-7-20-21(13-17)29-15-28-20/h2-7,13,19H,8-12,14-15H2,1H3,(H,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -3.55523  SlogP: 2.25157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100155  Sterimol/B1: 3.52352  Sterimol/B2: 4.83754  Sterimol/B3: 5.47651
  Sterimol/B4: 7.1692  Sterimol/L: 18.5692 
 
 Surface and Volume Properties
  Accessible surface: 672.704  Positive charged surface: 506.945  Negative charged surface: 165.758  Volume: 378.5
  Hydrophobic surface: 557.817  Hydrophilic surface: 114.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02059134
IFLAB-ZINC04554397