MMsINC Database Search


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MMsINC code: MMs00920493

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

o1nc(c2CC(CCc12)C)C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C17H18N2O3/c1-10-3-8-15-14(9-10)16(19-22-15)17(21)18-13-6-4-12(5-7-13)11(2)20/h4-7,10H,3,8-9H2,1-2H3,(H,18,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0584 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.07044	SlogP: 3.25424	Reactive groups: 0

Topological Properties
Globularity: 0.0249468	Sterimol/B1: 2.13167	Sterimol/B2: 2.6369	Sterimol/B3: 3.40962
Sterimol/B4: 6.87677	Sterimol/L: 17.4574

Surface and Volume Properties
Accessible surface: 542.831	Positive charged surface: 334.857	Negative charged surface: 207.974	Volume: 284.875
Hydrophobic surface: 410.981	Hydrophilic surface: 131.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.