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PUBCHEM-ZINC01017992

 MMsINC code: MMs02758107
Type: Ionized
Formula: C19H17N2O3-
SMILES:   O=C1N(CC(C1)C(=O)[O-])c1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C19H18N2O3/c1-2-20-16-6-4-3-5-14(16)15-10-13(7-8-17(15)20)21-11-12(19(23)24)9-18(21)22/h3-8,10,12H,2,9,11H2,1H3,(H,23,24)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.356 g/mol  logS: -3.88231  SlogP: 2.1836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239081  Sterimol/B1: 2.26575  Sterimol/B2: 2.39327  Sterimol/B3: 3.43829
  Sterimol/B4: 8.39694  Sterimol/L: 16.4246 
 
 Surface and Volume Properties
  Accessible surface: 548.46  Positive charged surface: 305.652  Negative charged surface: 232.337  Volume: 306.75
  Hydrophobic surface: 402.928  Hydrophilic surface: 145.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02758106
PUBCHEM-ZINC01017992