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CHEMDIV-ZINC06803271

 MMsINC code: MMs01030416
Type: Neutral
Formula: C23H26N2O3
SMILES:   O1CCCC1CNCc1c2c(n(Cc3ccccc3C)c1C(O)=O)cccc2
InChI:   InChI=1/C23H26N2O3/c1-16-7-2-3-8-17(16)15-25-21-11-5-4-10-19(21)20(22(25)23(26)27)14-24-13-18-9-6-12-28-18/h2-5,7-8,10-11,18,24H,6,9,12-15H2,1H3,(H,26,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.36845  SlogP: 4.49762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134213  Sterimol/B1: 3.20517  Sterimol/B2: 5.47199  Sterimol/B3: 5.91334
  Sterimol/B4: 6.29415  Sterimol/L: 16.28 
 
 Surface and Volume Properties
  Accessible surface: 648.817  Positive charged surface: 429.752  Negative charged surface: 213.921  Volume: 376
  Hydrophobic surface: 541.401  Hydrophilic surface: 107.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.