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PUBCHEM-ZINC03173967

 MMsINC code: MMs03005155
Type: Ionized
Formula: C21H19N2O3-
SMILES:   O=C(N1C(c2[nH]c3c(c2CC1C(=O)[O-])cccc3)CC)c1ccccc1
InChI:   InChI=1/C21H20N2O3/c1-2-17-19-15(14-10-6-7-11-16(14)22-19)12-18(21(25)26)23(17)20(24)13-8-4-3-5-9-13/h3-11,17-18,22H,2,12H2,1H3,(H,25,26)/p-1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.394 g/mol  logS: -4.60488  SlogP: 2.53147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144326  Sterimol/B1: 2.33555  Sterimol/B2: 3.98317  Sterimol/B3: 4.46583
  Sterimol/B4: 8.37866  Sterimol/L: 15.8433 
 
 Surface and Volume Properties
  Accessible surface: 574.602  Positive charged surface: 312.38  Negative charged surface: 256.745  Volume: 334.875
  Hydrophobic surface: 450.323  Hydrophilic surface: 124.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs03005154
PUBCHEM-ZINC03173967