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CHEMDIV-ZINC05198999

 MMsINC code: MMs00995069
Type: Neutral
Formula: C24H28N2O4
SMILES:   O=C1N(C(=O)C2C1CC(CC2)C)c1ccc(N2C(=O)C3C(CCC(C3)C)C2=O)cc1
InChI:   InChI=1/C24H28N2O4/c1-13-3-9-17-19(11-13)23(29)25(21(17)27)15-5-7-16(8-6-15)26-22(28)18-10-4-14(2)12-20(18)24(26)30/h5-8,13-14,17-20H,3-4,9-12H2,1-2H3/t13-,14-,17+,18+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -5.87138  SlogP: 3.5378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401432  Sterimol/B1: 2.72027  Sterimol/B2: 3.36404  Sterimol/B3: 4.68629
  Sterimol/B4: 5.14864  Sterimol/L: 19.8255 
 
 Surface and Volume Properties
  Accessible surface: 642.255  Positive charged surface: 427.881  Negative charged surface: 214.374  Volume: 384.875
  Hydrophobic surface: 486.477  Hydrophilic surface: 155.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.