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OAKWOOD-ZINC04716431

 MMsINC code: MMs02553320
Type: Neutral
Formula: C18H16N2O
SMILES:   OCC(c1ccccc1)(c1ccncc1)c1ccncc1
InChI:   InChI=1/C18H16N2O/c21-14-18(15-4-2-1-3-5-15,16-6-10-19-11-7-16)17-8-12-20-13-9-17/h1-13,21H,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.339 g/mol  logS: -1.98601  SlogP: 2.8033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.435315  Sterimol/B1: 3.16581  Sterimol/B2: 4.05889  Sterimol/B3: 5.08389
  Sterimol/B4: 7.31004  Sterimol/L: 11.3523 
 
 Surface and Volume Properties
  Accessible surface: 485.437  Positive charged surface: 359.868  Negative charged surface: 125.57  Volume: 272.75
  Hydrophobic surface: 415.165  Hydrophilic surface: 70.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02553321
OAKWOOD-ZINC04716431