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CHEMBRIDGE-ZINC00372408

 MMsINC code: MMs00610918
Type: Neutral
Formula: C19H17NO2
SMILES:   OC(=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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.35 g/mol  logS: -5.84236  SlogP: 4.55247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170529  Sterimol/B1: 2.47722  Sterimol/B2: 3.30383  Sterimol/B3: 4.72716
  Sterimol/B4: 6.01273  Sterimol/L: 17.1709 
 
 Surface and Volume Properties
  Accessible surface: 546.487  Positive charged surface: 316.259  Negative charged surface: 219.871  Volume: 291.125
  Hydrophobic surface: 416.697  Hydrophilic surface: 129.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00610919
CHEMBRIDGE-ZINC00372408