MMsINC Database Search


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MMsINC code: MMs02549495

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OC(=O)C(Nc1cc(C)c(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO2/c1-11-4-7-14(8-5-11)16(17(19)20)18-15-9-6-12(2)13(3)10-15/h4-10,16,18H,1-3H3,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2056 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.36684	SlogP: 3.94516	Reactive groups: 0

Topological Properties
Globularity: 0.0671359	Sterimol/B1: 2.69966	Sterimol/B2: 3.08946	Sterimol/B3: 4.80328
Sterimol/B4: 5.81234	Sterimol/L: 16.0268

Surface and Volume Properties
Accessible surface: 534.662	Positive charged surface: 308.609	Negative charged surface: 226.054	Volume: 275.875
Hydrophobic surface: 446.33	Hydrophilic surface: 88.332

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02549496
OAKWOOD-ZINC04244782