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IFLAB-ZINC04275522

 MMsINC code: MMs02034281
Type: Ionized
Formula: C24H32N3O4+
SMILES:   O=C1N(CCN2CC[NH+](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/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.537 g/mol  logS: -4.32736  SlogP: 0.4222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424474  Sterimol/B1: 3.42097  Sterimol/B2: 3.90712  Sterimol/B3: 4.70941
  Sterimol/B4: 6.56556  Sterimol/L: 22.2382 
 
 Surface and Volume Properties
  Accessible surface: 746.335  Positive charged surface: 536.46  Negative charged surface: 199.337  Volume: 424
  Hydrophobic surface: 596.513  Hydrophilic surface: 149.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02034280
IFLAB-ZINC04275522