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PUBCHEM-ZINC06187984

 MMsINC code: MMs03589215
Type: Ionized
Formula: C24H26N3O4+
SMILES:   OC1=C(C(=O)c2ccccc2)C(N(CC[NH2+]CCO)C1=O)c1c2cc(ccc2[nH]c1)C
InChI:   InChI=1/C24H25N3O4/c1-15-7-8-19-17(13-15)18(14-26-19)21-20(22(29)16-5-3-2-4-6-16)23(30)24(31)27(21)11-9-25-10-12-28/h2-8,13-14,21,25-26,28,30H,9-12H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.489 g/mol  logS: -4.16643  SlogP: 1.70582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.33752  Sterimol/B1: 2.53594  Sterimol/B2: 5.0474  Sterimol/B3: 6.49404
  Sterimol/B4: 10.6668  Sterimol/L: 14.9369 
 
 Surface and Volume Properties
  Accessible surface: 682.139  Positive charged surface: 461.021  Negative charged surface: 220.265  Volume: 406.625
  Hydrophobic surface: 458.856  Hydrophilic surface: 223.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs03589211
PUBCHEM-ZINC06187984