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IBS-ZINC02296741

 MMsINC code: MMs01826535
Type: Ionized
Formula: C29H28N3O4+
SMILES:   O(C)c1cc2c([nH]cc2C(O)C[NH+]2CCc3c(cccc3)C2CN2C(=O)c3c(cccc3
)C2=O)cc1
InChI:   InChI=1/C29H27N3O4/c1-36-19-10-11-25-23(14-19)24(15-30-25)27(33)17-31-13-12-18-6-2-3-7-20(18)26(31)16-32-28(34)21-8-4-5-9-22(21)29(32)35/h2-11,14-15,26-27,30,33H,12-13,16-17H2,1H3/p+1/t26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.56 g/mol  logS: -5.66564  SlogP: 2.87937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873458  Sterimol/B1: 4.01159  Sterimol/B2: 4.15245  Sterimol/B3: 4.7595
  Sterimol/B4: 7.75469  Sterimol/L: 18.9322 
 
 Surface and Volume Properties
  Accessible surface: 744.595  Positive charged surface: 483.006  Negative charged surface: 257.582  Volume: 463.5
  Hydrophobic surface: 627.859  Hydrophilic surface: 116.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01826534
IBS-ZINC02296741