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ENAMINE-ZINC03886283

 MMsINC code: MMs01527807
Type: Neutral
Formula: C20H19NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)C(CC)C
InChI:   InChI=1/C20H19NO2/c1-3-13(2)14-8-10-15(11-9-14)19-12-17(20(22)23)16-6-4-5-7-18(16)21-19/h4-13H,3H2,1-2H3,(H,22,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.377 g/mol  logS: -6.35758  SlogP: 5.1135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301368  Sterimol/B1: 2.37515  Sterimol/B2: 4.72215  Sterimol/B3: 4.8703
  Sterimol/B4: 5.98084  Sterimol/L: 17.221 
 
 Surface and Volume Properties
  Accessible surface: 565.178  Positive charged surface: 326.568  Negative charged surface: 226.703  Volume: 305.125
  Hydrophobic surface: 413.321  Hydrophilic surface: 151.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01527808
ENAMINE-ZINC03886283