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PUBCHEM-ZINC02047263

 MMsINC code: MMs02865311
Type: Neutral
Formula: C22H26N2O4
SMILES:   OC1Cc2c(cc(cc2)-c2ccc(O)cc2)C1C(CCCCC(N)=N)C(O)=O
InChI:   InChI=1/C22H26N2O4/c23-20(24)4-2-1-3-17(22(27)28)21-18-11-14(5-6-15(18)12-19(21)26)13-7-9-16(25)10-8-13/h5-11,17,19,21,25-26H,1-4,12H2,(H3,23,24)(H,27,28)/t17-,19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.37255  SlogP: 3.25694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170123  Sterimol/B1: 3.89752  Sterimol/B2: 4.45196  Sterimol/B3: 6.20297
  Sterimol/B4: 7.63739  Sterimol/L: 17.3753 
 
 Surface and Volume Properties
  Accessible surface: 667.375  Positive charged surface: 420.75  Negative charged surface: 235.566  Volume: 369.125
  Hydrophobic surface: 372.324  Hydrophilic surface: 295.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.