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PUBCHEM-ZINC02546381

 MMsINC code: MMs02898689
Type: Neutral
Formula: C18H19NO2
SMILES:   OC(=O)Cc1ccc(\N=C\c2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C18H19NO2/c1-13(2)16-7-3-15(4-8-16)12-19-17-9-5-14(6-10-17)11-18(20)21/h3-10,12-13H,11H2,1-2H3,(H,20,21)/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.355 g/mol  logS: -4.84485  SlogP: 4.18767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369359  Sterimol/B1: 2.15806  Sterimol/B2: 3.35639  Sterimol/B3: 4.26452
  Sterimol/B4: 4.89301  Sterimol/L: 18.8971 
 
 Surface and Volume Properties
  Accessible surface: 563.152  Positive charged surface: 359.735  Negative charged surface: 203.417  Volume: 291.375
  Hydrophobic surface: 410.63  Hydrophilic surface: 152.522
 
 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


MMs02898690
PUBCHEM-ZINC02546381