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CHEMBRIDGE-ZINC00463475

 MMsINC code: MMs00623827
Type: Neutral
Formula: C17H17NO2
SMILES:   Oc1cc(ccc1N\C=C\C(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C17H17NO2/c1-12-3-6-14(7-4-12)16(19)9-10-18-15-8-5-13(2)11-17(15)20/h3-11,18,20H,1-2H3/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.328 g/mol  logS: -4.13905  SlogP: 3.81754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00436314  Sterimol/B1: 2.50938  Sterimol/B2: 2.51932  Sterimol/B3: 4.02654
  Sterimol/B4: 4.55825  Sterimol/L: 18.4445 
 
 Surface and Volume Properties
  Accessible surface: 544.941  Positive charged surface: 298.033  Negative charged surface: 246.908  Volume: 274
  Hydrophobic surface: 450.208  Hydrophilic surface: 94.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00623828
CHEMBRIDGE-ZINC00463475