MMsINC Database Search


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MMsINC code: MMs00119557

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

Oc1cc(C)c(cc1NC(=O)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C19H17NO2/c1-12-10-17(18(21)11-13(12)2)20-19(22)16-9-5-7-14-6-3-4-8-15(14)16/h3-11,21H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.526 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.81864	SlogP: 4.41454	Reactive groups: 0

Topological Properties
Globularity: 0.026331	Sterimol/B1: 2.55239	Sterimol/B2: 2.77875	Sterimol/B3: 3.74808
Sterimol/B4: 7.05773	Sterimol/L: 15.7969

Surface and Volume Properties
Accessible surface: 531.153	Positive charged surface: 301.462	Negative charged surface: 218.911	Volume: 288.125
Hydrophobic surface: 462.365	Hydrophilic surface: 68.788

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: no related molecules available.