MMsINC Database Search


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MMsINC code: MMs03175528

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

Oc1cc(nc2c1cc(cc2)CC(=O)CC)C

InChI:

InChI=1/C14H15NO2/c1-3-11(16)7-10-4-5-13-12(8-10)14(17)6-9(2)15-13/h4-6,8H,3,7H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.077 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -2.50037	SlogP: 2.77039	Reactive groups: 1

Topological Properties
Globularity: 0.0656777	Sterimol/B1: 2.15039	Sterimol/B2: 4.03595	Sterimol/B3: 4.68878
Sterimol/B4: 4.97296	Sterimol/L: 15.2324

Surface and Volume Properties
Accessible surface: 470.25	Positive charged surface: 310.43	Negative charged surface: 154.162	Volume: 231
Hydrophobic surface: 360.681	Hydrophilic surface: 109.569

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.