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IBS-ZINC02385895

MMsINC code: MMs01848482

Type: Neutral
Formula: C32H28N2O5
SMILES:   O(Cc1ccccc1C)c1ccc(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1cc(
OC)ccc1
InChI:   InChI=1/C32H28N2O5/c1-21-7-3-4-9-25(21)20-39-26-14-12-23(13-15-26)30(35)28-29(24-10-5-11-27(17-24)38-2)34(32(37)31(28)36)19-22-8-6-16-33-18-22/h3-18,29,36H,19-20H2,1-2H3/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=147.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.585 g/mol  logS: -6.71494  SlogP: 6.38442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103899  Sterimol/B1: 2.29429  Sterimol/B2: 4.23036  Sterimol/B3: 7.60966
  Sterimol/B4: 8.75975  Sterimol/L: 21.4994 
 
 Surface and Volume Properties
  Accessible surface: 804.918  Positive charged surface: 511.398  Negative charged surface: 293.52  Volume: 498.75
  Hydrophobic surface: 668.045  Hydrophilic surface: 136.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01848483
IBS-ZINC02385895


MMs01848484
IBS-ZINC02385895


MMs01848485
IBS-ZINC02385895