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PUBCHEM-ZINC03703382

 MMsINC code: MMs03049878
Type: Neutral
Formula: C19H16N2O2
SMILES:   O1c2c(OC1)cc1c(c2)C(NCC1)c1cc2c(cc1)cncc2
InChI:   InChI=1/C19H16N2O2/c1-2-15-10-20-5-3-12(15)7-14(1)19-16-9-18-17(22-11-23-18)8-13(16)4-6-21-19/h1-3,5,7-10,19,21H,4,6,11H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.349 g/mol  logS: -3.65199  SlogP: 3.29407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141042  Sterimol/B1: 3.07692  Sterimol/B2: 4.39659  Sterimol/B3: 5.00035
  Sterimol/B4: 7.42624  Sterimol/L: 13.6264 
 
 Surface and Volume Properties
  Accessible surface: 517.888  Positive charged surface: 363.032  Negative charged surface: 144.861  Volume: 287.375
  Hydrophobic surface: 430.55  Hydrophilic surface: 87.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03049879
PUBCHEM-ZINC03703382