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PUBCHEM-ZINC06528071

 MMsINC code: MMs03783922
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)=108.493 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: 0.0407297  Sterimol/B1: 3.78708  Sterimol/B2: 3.95293  Sterimol/B3: 5.21316
  Sterimol/B4: 6.41769  Sterimol/L: 19.1766 
 
 Surface and Volume Properties
  Accessible surface: 659.892  Positive charged surface: 445.336  Negative charged surface: 204.991  Volume: 367.625
  Hydrophobic surface: 402.951  Hydrophilic surface: 256.941
 
 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.