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ASINEX-ZINC04453670

 MMsINC code: MMs00337767
Type: Ionized
Formula: C17H23N2O4+
SMILES:   O=C1/C(=C(\O)/C)/C(N(CCC[NH2+]CCO)C1=O)c1ccccc1
InChI:   InChI=1/C17H22N2O4/c1-12(21)14-15(13-6-3-2-4-7-13)19(17(23)16(14)22)10-5-8-18-9-11-20/h2-4,6-7,15,18,20-21H,5,8-11H2,1H3/p+1/b14-12+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -1.84384  SlogP: 0.0123  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0972151  Sterimol/B1: 3.17218  Sterimol/B2: 4.40589  Sterimol/B3: 4.57485
  Sterimol/B4: 6.70339  Sterimol/L: 16.4305 
 
 Surface and Volume Properties
  Accessible surface: 583  Positive charged surface: 401.927  Negative charged surface: 181.073  Volume: 315.375
  Hydrophobic surface: 405.767  Hydrophilic surface: 177.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00337760
ASINEX-ZINC04453670