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PUBCHEM-ZINC06117146

 MMsINC code: MMs03546126
Type: Neutral
Formula: C24H26N2O4
SMILES:   O=C1c2c(cccc2NC(=O)CCN2CCCCC2CCO)C(=O)c2c1cccc2
InChI:   InChI=1/C24H26N2O4/c27-15-12-16-6-3-4-13-26(16)14-11-21(28)25-20-10-5-9-19-22(20)24(30)18-8-2-1-7-17(18)23(19)29/h1-2,5,7-10,16,27H,3-4,6,11-15H2,(H,25,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -4.62028  SlogP: 3.0275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189154  Sterimol/B1: 3.08464  Sterimol/B2: 3.10088  Sterimol/B3: 3.38426
  Sterimol/B4: 8.19114  Sterimol/L: 18.9248 
 
 Surface and Volume Properties
  Accessible surface: 686.696  Positive charged surface: 458.895  Negative charged surface: 227.801  Volume: 389.125
  Hydrophobic surface: 536.533  Hydrophilic surface: 150.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03546127
PUBCHEM-ZINC06117146