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PUBCHEM-ZINC06871406

 MMsINC code: MMs03884819
Type: Ionized
Formula: C21H24N3O4+
SMILES:   Oc1ccc(cc1)C\1N(CCC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1ccncc1
InChI:   InChI=1/C21H23N3O4/c1-23(2)12-3-13-24-18(14-4-6-16(25)7-5-14)17(20(27)21(24)28)19(26)15-8-10-22-11-9-15/h4-11,18,25-26H,3,12-13H2,1-2H3/p+1/b19-17-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.44 g/mol  logS: -2.31778  SlogP: 0.839  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131462  Sterimol/B1: 4.01759  Sterimol/B2: 4.59963  Sterimol/B3: 4.94244
  Sterimol/B4: 6.87944  Sterimol/L: 15.8223 
 
 Surface and Volume Properties
  Accessible surface: 624.82  Positive charged surface: 460.432  Negative charged surface: 164.388  Volume: 372.125
  Hydrophobic surface: 382.518  Hydrophilic surface: 242.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03884810
PUBCHEM-ZINC06871406