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IBS-ZINC00501820

 MMsINC code: MMs01741629
Type: Neutral
Formula: C18H16N2O2
SMILES:   O(Cc1ccccc1COc1ncccc1)c1ncccc1
InChI:   InChI=1/C18H16N2O2/c1-2-8-16(14-22-18-10-4-6-12-20-18)15(7-1)13-21-17-9-3-5-11-19-17/h1-12H,13-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -3.12768  SlogP: 4.1674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00573178  Sterimol/B1: 2.37263  Sterimol/B2: 2.37763  Sterimol/B3: 2.42015
  Sterimol/B4: 9.27278  Sterimol/L: 16.8854 
 
 Surface and Volume Properties
  Accessible surface: 569.426  Positive charged surface: 358.185  Negative charged surface: 211.241  Volume: 290
  Hydrophobic surface: 530.754  Hydrophilic surface: 38.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.