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ASINEX-ZINC04451687

 MMsINC code: MMs00336547
Type: Ionized
Formula: C16H22N3O4+
SMILES:   OC1=C(C(=O)C)C(N(CCC[NH2+]CCO)C1=O)c1cccnc1
InChI:   InChI=1/C16H21N3O4/c1-11(21)13-14(12-4-2-5-18-10-12)19(16(23)15(13)22)8-3-6-17-7-9-20/h2,4-5,10,14,17,20,22H,3,6-9H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.369 g/mol  logS: -0.5857  SlogP: -0.5927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0956119  Sterimol/B1: 2.8618  Sterimol/B2: 4.1599  Sterimol/B3: 5.05231
  Sterimol/B4: 6.1459  Sterimol/L: 16.4435 
 
 Surface and Volume Properties
  Accessible surface: 579.587  Positive charged surface: 424.241  Negative charged surface: 155.345  Volume: 309.125
  Hydrophobic surface: 370.324  Hydrophilic surface: 209.263
 
 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:


MMs00336543
ASINEX-ZINC04451687