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BACHEM-ZINC02508272

 MMsINC code: MMs00483236
Type: Ionized
Formula: C18H22N3O4+
SMILES:   Oc1ccc(cc1)CC(NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)N
InChI:   InChI=1/C18H21N3O4/c19-15(9-11-1-5-13(22)6-2-11)18(25)21-16(17(20)24)10-12-3-7-14(23)8-4-12/h1-8,15-16,22-23H,9-10,19H2,(H2,20,24)(H,21,25)/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.391 g/mol  logS: -2.64348  SlogP: -0.53646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973263  Sterimol/B1: 3.53813  Sterimol/B2: 4.02741  Sterimol/B3: 5.44128
  Sterimol/B4: 6.22289  Sterimol/L: 16.5028 
 
 Surface and Volume Properties
  Accessible surface: 615.508  Positive charged surface: 375.699  Negative charged surface: 239.81  Volume: 328.625
  Hydrophobic surface: 345.868  Hydrophilic surface: 269.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Parent related molecule:


MMs00483235
BACHEM-ZINC02508272