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CHEMDIV-ZINC02934174

 MMsINC code: MMs00893960
Type: Neutral
Formula: C23H26FN3O3
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)CN2c3cc(ccc3OC(CC)C2=O)C)cc1
InChI:   InChI=1/C23H26FN3O3/c1-3-20-23(29)27(19-14-16(2)4-9-21(19)30-20)15-22(28)26-12-10-25(11-13-26)18-7-5-17(24)6-8-18/h4-9,14,20H,3,10-13,15H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.477 g/mol  logS: -4.91525  SlogP: 2.98692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653659  Sterimol/B1: 2.33848  Sterimol/B2: 3.16336  Sterimol/B3: 4.08638
  Sterimol/B4: 9.47363  Sterimol/L: 18.7284 
 
 Surface and Volume Properties
  Accessible surface: 671.34  Positive charged surface: 432.99  Negative charged surface: 238.35  Volume: 389.875
  Hydrophobic surface: 572.501  Hydrophilic surface: 98.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.