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CHEMBLOCK-ZINC04625501

 MMsINC code: MMs00565304
Type: Ionized
Formula: C17H18N3O3+
SMILES:   OC1=C(C(=O)C)C(N(CCc2[nH+]c[nH]c2)C1=O)c1ccccc1
InChI:   InChI=1/C17H17N3O3/c1-11(21)14-15(12-5-3-2-4-6-12)20(17(23)16(14)22)8-7-13-9-18-10-19-13/h2-6,9-10,15,22H,7-8H2,1H3,(H,18,19)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.349 g/mol  logS: -2.66418  SlogP: 1.45137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188828  Sterimol/B1: 2.04486  Sterimol/B2: 4.50127  Sterimol/B3: 6.53633
  Sterimol/B4: 6.99771  Sterimol/L: 14.1765 
 
 Surface and Volume Properties
  Accessible surface: 558.419  Positive charged surface: 387.651  Negative charged surface: 170.768  Volume: 299.125
  Hydrophobic surface: 335.949  Hydrophilic surface: 222.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs00565300
CHEMBLOCK-ZINC04625501