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PUBCHEM-ZINC00359930

 MMsINC code: MMs02662362
Type: Neutral
Formula: C16H17NO2
SMILES:   OC(=O)c1ccc(NCc2ccc(cc2)CC)cc1
InChI:   InChI=1/C16H17NO2/c1-2-12-3-5-13(6-4-12)11-17-15-9-7-14(8-10-15)16(18)19/h3-10,17H,2,11H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -3.90778  SlogP: 3.82567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404213  Sterimol/B1: 2.88631  Sterimol/B2: 3.61678  Sterimol/B3: 3.61866
  Sterimol/B4: 4.53513  Sterimol/L: 18.2897 
 
 Surface and Volume Properties
  Accessible surface: 523.557  Positive charged surface: 319.8  Negative charged surface: 203.757  Volume: 262.25
  Hydrophobic surface: 384.889  Hydrophilic surface: 138.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02662363
PUBCHEM-ZINC00359930