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IBS-ZINC02406037

 MMsINC code: MMs01853582
Type: Ionized
Formula: C28H30N3O4+
SMILES:   O(Cc1ccccc1)c1ccc(cc1)/C(/O)=C\1/C(N(CCC[NH+](C)C)C(=O)C/1=O
)c1cccnc1
InChI:   InChI=1/C28H29N3O4/c1-30(2)16-7-17-31-25(22-10-6-15-29-18-22)24(27(33)28(31)34)26(32)21-11-13-23(14-12-21)35-19-20-8-4-3-5-9-20/h3-6,8-15,18,25,32H,7,16-17,19H2,1-2H3/p+1/b26-24-/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.565 g/mol  logS: -4.49801  SlogP: 2.9788  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110324  Sterimol/B1: 2.378  Sterimol/B2: 4.17718  Sterimol/B3: 6.35361
  Sterimol/B4: 9.52602  Sterimol/L: 20.3989 
 
 Surface and Volume Properties
  Accessible surface: 797.682  Positive charged surface: 555.927  Negative charged surface: 241.755  Volume: 470.625
  Hydrophobic surface: 595.633  Hydrophilic surface: 202.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01853576
IBS-ZINC02406037