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CHEMBRIDGE-ZINC00372408

 MMsINC code: MMs00610919
Type: Ionized
Formula: C19H16NO2-
SMILES:   O=C([O-])c1cc(nc2c1cccc2)-c1ccc(cc1)CCC
InChI:   InChI=1/C19H17NO2/c1-2-5-13-8-10-14(11-9-13)18-12-16(19(21)22)15-6-3-4-7-17(15)20-18/h3-4,6-12H,2,5H2,1H3,(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.342 g/mol  logS: -6.10281  SlogP: 3.21777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233547  Sterimol/B1: 2.50471  Sterimol/B2: 3.54675  Sterimol/B3: 4.53479
  Sterimol/B4: 5.71068  Sterimol/L: 17.4215 
 
 Surface and Volume Properties
  Accessible surface: 547.077  Positive charged surface: 297.486  Negative charged surface: 240.861  Volume: 289.25
  Hydrophobic surface: 424.785  Hydrophilic surface: 122.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00610918
CHEMBRIDGE-ZINC00372408