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PUBCHEM-ZINC04283523

 MMsINC code: MMs03111398
Type: Neutral
Formula: C31H30N2O5
SMILES:   O(C(=O)c1ccc(OCC)cc1)c1ccc2c(cccc2)c1\C=N\NC(=O)c1ccc(OCCCC)
cc1
InChI:   InChI=1/C31H30N2O5/c1-3-5-20-37-26-15-10-23(11-16-26)30(34)33-32-21-28-27-9-7-6-8-22(27)14-19-29(28)38-31(35)24-12-17-25(18-13-24)36-4-2/h6-19,21H,3-5,20H2,1-2H3,(H,33,34)/b32-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.59 g/mol  logS: -9.00226  SlogP: 6.4005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259375  Sterimol/B1: 3.05496  Sterimol/B2: 4.20971  Sterimol/B3: 5.89344
  Sterimol/B4: 12.2932  Sterimol/L: 21.6108 
 
 Surface and Volume Properties
  Accessible surface: 869.693  Positive charged surface: 548.12  Negative charged surface: 311.039  Volume: 499.75
  Hydrophobic surface: 742.821  Hydrophilic surface: 126.872
 
 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: 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.