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IFLAB-ZINC04339854

 MMsINC code: MMs02044070
Type: Neutral
Formula: C24H28N2O4
SMILES:   O\1c2c(ccc(O)c2CN2CCN(CC2)CC)C(=O)/C/1=C\c1ccc(OCC)cc1
InChI:   InChI=1/C24H28N2O4/c1-3-25-11-13-26(14-12-25)16-20-21(27)10-9-19-23(28)22(30-24(19)20)15-17-5-7-18(8-6-17)29-4-2/h5-10,15,27H,3-4,11-14,16H2,1-2H3/b22-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.80952  SlogP: 3.811  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105377  Sterimol/B1: 2.47919  Sterimol/B2: 2.48923  Sterimol/B3: 5.50797
  Sterimol/B4: 10.6676  Sterimol/L: 15.6262 
 
 Surface and Volume Properties
  Accessible surface: 705.248  Positive charged surface: 498.029  Negative charged surface: 207.219  Volume: 401.75
  Hydrophobic surface: 562.03  Hydrophilic surface: 143.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02044071
IFLAB-ZINC04339854