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PUBCHEM-ZINC00572375

 MMsINC code: MMs02707154
Type: Ionized
Formula: C18H14NO2-
SMILES:   O=C([O-])c1ccc(NCc2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C18H15NO2/c20-18(21)14-8-10-16(11-9-14)19-12-15-6-3-5-13-4-1-2-7-17(13)15/h1-11,19H,12H2,(H,20,21)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.315 g/mol  logS: -5.05697  SlogP: 3.0818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072104  Sterimol/B1: 2.74641  Sterimol/B2: 3.29771  Sterimol/B3: 3.7897
  Sterimol/B4: 7.21783  Sterimol/L: 16.0092 
 
 Surface and Volume Properties
  Accessible surface: 523.471  Positive charged surface: 256.157  Negative charged surface: 256.454  Volume: 273.75
  Hydrophobic surface: 418.576  Hydrophilic surface: 104.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02707153
PUBCHEM-ZINC00572375