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PUBCHEM-ZINC00692308

 MMsINC code: MMs02729240
Type: Neutral
Formula: C32H26N4O4
SMILES:   O(CC(=O)Nc1ccc(cc1)-c1cnc(nc1)-c1ccc(NC(=O)COc2ccccc2)cc1)c1
ccccc1
InChI:   InChI=1/C32H26N4O4/c37-30(21-39-28-7-3-1-4-8-28)35-26-15-11-23(12-16-26)25-19-33-32(34-20-25)24-13-17-27(18-14-24)36-31(38)22-40-29-9-5-2-6-10-29/h1-20H,21-22H2,(H,35,37)(H,36,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.584 g/mol  logS: -9.4934  SlogP: 5.8456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00581919  Sterimol/B1: 2.96015  Sterimol/B2: 3.1689  Sterimol/B3: 3.30489
  Sterimol/B4: 6.41535  Sterimol/L: 32.6786 
 
 Surface and Volume Properties
  Accessible surface: 898.407  Positive charged surface: 528.237  Negative charged surface: 355.312  Volume: 507
  Hydrophobic surface: 768.729  Hydrophilic surface: 129.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.