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PUBCHEM-ZINC03092922

 MMsINC code: MMs02992437
Type: Neutral
Formula: C28H32N2O4
SMILES:   O1c2c(ccc(N(CC)CC)c2)C(C)=C(C=2C(Oc3c(ccc(N(CC)CC)c3)C=2C)=O
)C1=O
InChI:   InChI=1/C28H32N2O4/c1-7-29(8-2)19-11-13-21-17(5)25(27(31)33-23(21)15-19)26-18(6)22-14-12-20(30(9-3)10-4)16-24(22)34-28(26)32/h11-16H,7-10H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.574 g/mol  logS: -7.7951  SlogP: 5.4642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501004  Sterimol/B1: 2.08241  Sterimol/B2: 4.25385  Sterimol/B3: 4.30031
  Sterimol/B4: 6.81771  Sterimol/L: 20.7155 
 
 Surface and Volume Properties
  Accessible surface: 759.034  Positive charged surface: 489.075  Negative charged surface: 269.959  Volume: 458.75
  Hydrophobic surface: 541.638  Hydrophilic surface: 217.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.