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PUBCHEM-ZINC05721642

 MMsINC code: MMs03359238
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(C(=O)C(CNC(=O)CCC(C)c1ccccc1)c1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C23H26N2O3/c1-16(17-8-4-3-5-9-17)12-13-22(26)25-15-20(23(27)28-2)19-14-24-21-11-7-6-10-18(19)21/h3-11,14,16,20,24H,12-13,15H2,1-2H3,(H,25,26)/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.90684  SlogP: 4.1246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659374  Sterimol/B1: 2.03428  Sterimol/B2: 4.25725  Sterimol/B3: 6.30182
  Sterimol/B4: 6.46991  Sterimol/L: 20.2217 
 
 Surface and Volume Properties
  Accessible surface: 707.961  Positive charged surface: 456.232  Negative charged surface: 247.711  Volume: 380.625
  Hydrophobic surface: 579.771  Hydrophilic surface: 128.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.