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IBS-ZINC06759275

 MMsINC code: MMs01969474
Type: Ionized
Formula: C24H27N2O5+
SMILES:   O\1c2c(C(=O)/C/1=C\c1ccc(cc1)C(OC)=O)c(cc(O)c2C[NH+]1CCN(CC1
)C)C
InChI:   InChI=1/C24H26N2O5/c1-15-12-19(27)18(14-26-10-8-25(2)9-11-26)23-21(15)22(28)20(31-23)13-16-4-6-17(7-5-16)24(29)30-3/h4-7,12-13,27H,8-11,14H2,1-3H3/p+1/b20-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.489 g/mol  logS: -4.93598  SlogP: 1.70012  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0900744  Sterimol/B1: 2.29974  Sterimol/B2: 3.3031  Sterimol/B3: 4.54167
  Sterimol/B4: 12.5819  Sterimol/L: 15.3534 
 
 Surface and Volume Properties
  Accessible surface: 721.429  Positive charged surface: 546.138  Negative charged surface: 175.29  Volume: 410.25
  Hydrophobic surface: 593.254  Hydrophilic surface: 128.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01969473
IBS-ZINC06759275