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IFLAB-ZINC05256386

 MMsINC code: MMs02086023
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C)c1cc(OC)ccc1C1N(CCn2c1ccc2)C(=O)Nc1ccccc1OC
InChI:   InChI=1/C23H25N3O4/c1-28-16-10-11-17(21(15-16)30-3)22-19-8-6-12-25(19)13-14-26(22)23(27)24-18-7-4-5-9-20(18)29-2/h4-12,15,22H,13-14H2,1-3H3,(H,24,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -3.64813  SlogP: 4.5129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159529  Sterimol/B1: 2.45702  Sterimol/B2: 3.10927  Sterimol/B3: 5.50123
  Sterimol/B4: 9.89702  Sterimol/L: 15.5335 
 
 Surface and Volume Properties
  Accessible surface: 644.527  Positive charged surface: 467.382  Negative charged surface: 177.146  Volume: 391.875
  Hydrophobic surface: 585.663  Hydrophilic surface: 58.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.