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NCID-ZINC01611274

 MMsINC code: MMs02261952
Type: Ionized
Formula: C23H24N3O5+
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(c4)c(C[NH+](C)C)c(O)cc3)C2=O)C(O)(CC
)C1=O
InChI:   InChI=1/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.461 g/mol  logS: -3.90265  SlogP: 0.8089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342738  Sterimol/B1: 2.46339  Sterimol/B2: 3.87641  Sterimol/B3: 4.44476
  Sterimol/B4: 7.24673  Sterimol/L: 17.9508 
 
 Surface and Volume Properties
  Accessible surface: 659.554  Positive charged surface: 472.054  Negative charged surface: 183.373  Volume: 388.75
  Hydrophobic surface: 398.079  Hydrophilic surface: 261.475
 
 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:


MMs02261951
NCID-ZINC01611274