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PUBCHEM-ZINC01532363

 MMsINC code: MMs02813591
Type: Ionized
Formula: C17H24N3O4+
SMILES:   O(CC(O)C[NH2+]CCN1C=C(C)C(=O)NC1=O)c1ccccc1C
InChI:   InChI=1/C17H23N3O4/c1-12-5-3-4-6-15(12)24-11-14(21)9-18-7-8-20-10-13(2)16(22)19-17(20)23/h3-6,10,14,18,21H,7-9,11H2,1-2H3,(H,19,22,23)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.396 g/mol  logS: -1.86921  SlogP: -0.24628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381585  Sterimol/B1: 2.06501  Sterimol/B2: 3.31858  Sterimol/B3: 4.26129
  Sterimol/B4: 6.63281  Sterimol/L: 20.3806 
 
 Surface and Volume Properties
  Accessible surface: 631.299  Positive charged surface: 426.439  Negative charged surface: 204.86  Volume: 327.5
  Hydrophobic surface: 458.266  Hydrophilic surface: 173.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02813590
PUBCHEM-ZINC01532363