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CHEMDIV-ZINC04676776

 MMsINC code: MMs00941591
Type: Neutral
Formula: C26H32N2O3
SMILES:   O(CC)c1ccccc1CN1C(c2c(cccc2)C1=O)C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C26H32N2O3/c1-4-31-23-15-8-5-11-19(23)16-28-24(20-12-6-7-13-21(20)26(28)30)25(29)27-22-14-9-10-17(2)18(22)3/h5-8,11-13,15,17-18,22,24H,4,9-10,14,16H2,1-3H3,(H,27,29)/t17-,18-,22+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.553 g/mol  logS: -6.05361  SlogP: 5.0852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816949  Sterimol/B1: 2.49172  Sterimol/B2: 5.71316  Sterimol/B3: 6.12724
  Sterimol/B4: 6.60673  Sterimol/L: 18.3275 
 
 Surface and Volume Properties
  Accessible surface: 704.875  Positive charged surface: 467.603  Negative charged surface: 237.272  Volume: 428.75
  Hydrophobic surface: 604.157  Hydrophilic surface: 100.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.