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PUBCHEM-ZINC05616043

 MMsINC code: MMs03325429
Type: Neutral
Formula: C35H31N3O7
SMILES:   O=C1N(Cc2ccccc2)C(=O)c2c1c1c3c(n(c1c1n(c4c(c12)cccc4)COCCO)C
OCCOC(=O)C)cccc3
InChI:   InChI=1/C35H31N3O7/c1-22(40)45-18-17-44-21-38-27-14-8-6-12-25(27)29-31-30(34(41)36(35(31)42)19-23-9-3-2-4-10-23)28-24-11-5-7-13-26(24)37(20-43-16-15-39)32(28)33(29)38/h2-14,39H,15-21H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 605.647 g/mol  logS: -7.67308  SlogP: 6.0014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510993  Sterimol/B1: 2.59614  Sterimol/B2: 3.18046  Sterimol/B3: 5.58222
  Sterimol/B4: 12.396  Sterimol/L: 19.6176 
 
 Surface and Volume Properties
  Accessible surface: 890.997  Positive charged surface: 528.9  Negative charged surface: 339.958  Volume: 558.25
  Hydrophobic surface: 741.578  Hydrophilic surface: 149.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.