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NCID-ZINC05543804

 MMsINC code: MMs02473123
Type: Ionized
Formula: C20H20N3O4-
SMILES:   O=C1N(CCC1c1cc([nH]c1C(=O)\C=C(/N)\C)C(=O)[O-])Cc1ccccc1
InChI:   InChI=1/C20H21N3O4/c1-12(21)9-17(24)18-15(10-16(22-18)20(26)27)14-7-8-23(19(14)25)11-13-5-3-2-4-6-13/h2-6,9-10,14,22H,7-8,11,21H2,1H3,(H,26,27)/p-1/b12-9+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.397 g/mol  logS: -3.03347  SlogP: 1.2059  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0611926  Sterimol/B1: 2.66453  Sterimol/B2: 2.82343  Sterimol/B3: 5.20108
  Sterimol/B4: 8.31906  Sterimol/L: 17.2052 
 
 Surface and Volume Properties
  Accessible surface: 626.814  Positive charged surface: 368.762  Negative charged surface: 258.052  Volume: 347.5
  Hydrophobic surface: 390.014  Hydrophilic surface: 236.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02473120
NCID-ZINC05543804