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IFLAB-ZINC04275522

 MMsINC code: MMs02034280
Type: Neutral
Formula: C24H31N3O4
SMILES:   O=C1N(CCN2CCN(CC2)CC(O)COC(C)C)C(=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C24H31N3O4/c1-17(2)31-16-19(28)15-26-11-9-25(10-12-26)13-14-27-23(29)20-7-3-5-18-6-4-8-21(22(18)20)24(27)30/h3-8,17,19,28H,9-16H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -4.35175  SlogP: 1.8393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294922  Sterimol/B1: 3.57904  Sterimol/B2: 3.82346  Sterimol/B3: 4.25441
  Sterimol/B4: 5.84959  Sterimol/L: 23.031 
 
 Surface and Volume Properties
  Accessible surface: 739.229  Positive charged surface: 518.897  Negative charged surface: 210.093  Volume: 418
  Hydrophobic surface: 589.48  Hydrophilic surface: 149.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02034281
IFLAB-ZINC04275522