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NCID-ZINC01723488

 MMsINC code: MMs02347753
Type: Neutral
Formula: C15H15NO2
SMILES:   OC(=O)c1ccc(N(Cc2ccccc2)C)cc1
InChI:   InChI=1/C15H15NO2/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(8-10-14)15(17)18/h2-10H,11H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.29 g/mol  logS: -3.04959  SlogP: 3.2876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966467  Sterimol/B1: 2.31308  Sterimol/B2: 2.90596  Sterimol/B3: 3.75523
  Sterimol/B4: 7.57863  Sterimol/L: 13.7854 
 
 Surface and Volume Properties
  Accessible surface: 464.892  Positive charged surface: 284.963  Negative charged surface: 179.929  Volume: 242.375
  Hydrophobic surface: 358.516  Hydrophilic surface: 106.376
 
 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


MMs02347754
NCID-ZINC01723488