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IBS-ZINC04887781

 MMsINC code: MMs01904583
Type: Ionized
Formula: C24H29N2O3+
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(CC[NH+](CC)CC)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C24H28N2O3/c1-4-25(5-2)15-16-26-21(18-13-11-17(3)12-14-18)20(23(28)24(26)29)22(27)19-9-7-6-8-10-19/h6-14,21,27H,4-5,15-16H2,1-3H3/p+1/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.507 g/mol  logS: -4.86444  SlogP: 2.43692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128197  Sterimol/B1: 2.39861  Sterimol/B2: 3.54432  Sterimol/B3: 6.33963
  Sterimol/B4: 8.52093  Sterimol/L: 17.5593 
 
 Surface and Volume Properties
  Accessible surface: 691.874  Positive charged surface: 458.563  Negative charged surface: 233.311  Volume: 407
  Hydrophobic surface: 540.601  Hydrophilic surface: 151.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01904578
IBS-ZINC04887781