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PUBCHEM-ZINC04185301

 MMsINC code: MMs03097023
Type: Neutral
Formula: C32H36N4O4
SMILES:   O=C1N(CN(C12CCN(CC2)C(=O)C(c1ccccc1)c1ccccc1)c1ccccc1)CC(=O)
NCCOC
InChI:   InChI=1/C32H36N4O4/c1-40-22-19-33-28(37)23-35-24-36(27-15-9-4-10-16-27)32(31(35)39)17-20-34(21-18-32)30(38)29(25-11-5-2-6-12-25)26-13-7-3-8-14-26/h2-16,29H,17-24H2,1H3,(H,33,37)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=244.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.664 g/mol  logS: -5.63921  SlogP: 3.2486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629329  Sterimol/B1: 3.34788  Sterimol/B2: 4.68098  Sterimol/B3: 5.36273
  Sterimol/B4: 10.5092  Sterimol/L: 22.7231 
 
 Surface and Volume Properties
  Accessible surface: 868.9  Positive charged surface: 590.778  Negative charged surface: 278.122  Volume: 525.125
  Hydrophobic surface: 772.856  Hydrophilic surface: 96.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.