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IFLAB-ZINC04339937

 MMsINC code: MMs02044109
Type: Ionized
Formula: C25H31N2O4+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CCN(CC2)CCO)C(=O)/C/1=C/c1ccc(cc1)C(C)
C
InChI:   InChI=1/C25H30N2O4/c1-17(2)19-5-3-18(4-6-19)15-23-24(30)20-7-8-22(29)21(25(20)31-23)16-27-11-9-26(10-12-27)13-14-28/h3-8,15,17,28-29H,9-14,16H2,1-2H3/p+1/b23-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -5.38215  SlogP: 2.091  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0832217  Sterimol/B1: 3.30633  Sterimol/B2: 3.60429  Sterimol/B3: 5.01038
  Sterimol/B4: 9.82336  Sterimol/L: 17.6093 
 
 Surface and Volume Properties
  Accessible surface: 745.76  Positive charged surface: 550.27  Negative charged surface: 195.489  Volume: 424.375
  Hydrophobic surface: 579.013  Hydrophilic surface: 166.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02044108
IFLAB-ZINC04339937