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IFLAB-ZINC04554381

 MMsINC code: MMs02059119
Type: Neutral
Formula: C21H24N2O5
SMILES:   O1CCN(CC1)C(CNC(=O)c1ccc(OC)cc1)c1cc2OCOc2cc1
InChI:   InChI=1/C21H24N2O5/c1-25-17-5-2-15(3-6-17)21(24)22-13-18(23-8-10-26-11-9-23)16-4-7-19-20(12-16)28-14-27-19/h2-7,12,18H,8-11,13-14H2,1H3,(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -3.49376  SlogP: 2.3227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792591  Sterimol/B1: 2.43347  Sterimol/B2: 5.02255  Sterimol/B3: 5.14973
  Sterimol/B4: 7.41184  Sterimol/L: 17.3833 
 
 Surface and Volume Properties
  Accessible surface: 650.707  Positive charged surface: 481.568  Negative charged surface: 169.139  Volume: 362.125
  Hydrophobic surface: 530.933  Hydrophilic surface: 119.774
 
 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


MMs02059120
IFLAB-ZINC04554381