MMsINC Database Search


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MMsINC code: MMs03168966

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

Oc1ccc(cc1)C(O)c1c2c(cccc2)c(N(C)C)cc1

InChI:

InChI=1/C19H19NO2/c1-20(2)18-12-11-17(15-5-3-4-6-16(15)18)19(22)13-7-9-14(21)10-8-13/h3-12,19,21-22H,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.289 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.36714	SlogP: 3.7886	Reactive groups: 0

Topological Properties
Globularity: 0.177495	Sterimol/B1: 3.27493	Sterimol/B2: 4.1564	Sterimol/B3: 4.72373
Sterimol/B4: 6.60015	Sterimol/L: 14.3731

Surface and Volume Properties
Accessible surface: 529.536	Positive charged surface: 339.573	Negative charged surface: 181.565	Volume: 296.25
Hydrophobic surface: 440.946	Hydrophilic surface: 88.59

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.