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IFLAB-ZINC05043651

 MMsINC code: MMs02069897
Type: Ionized
Formula: C20H19N2O4-
SMILES:   Oc1ccccc1C1N(N=C(C1)c1ccccc1)C(=O)CCCC(=O)[O-]
InChI:   InChI=1/C20H20N2O4/c23-18-10-5-4-9-15(18)17-13-16(14-7-2-1-3-8-14)21-22(17)19(24)11-6-12-20(25)26/h1-5,7-10,17,23H,6,11-13H2,(H,25,26)/p-1/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.382 g/mol  logS: -3.62167  SlogP: 2.0856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134902  Sterimol/B1: 2.34104  Sterimol/B2: 4.02673  Sterimol/B3: 4.42949
  Sterimol/B4: 10.9118  Sterimol/L: 15.7994 
 
 Surface and Volume Properties
  Accessible surface: 620.661  Positive charged surface: 356.142  Negative charged surface: 264.519  Volume: 333.625
  Hydrophobic surface: 451.02  Hydrophilic surface: 169.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs02069896
IFLAB-ZINC05043651