MMsINC Database Search


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MMsINC code: MMs00419809

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(cc1)C(=O)C)C(C)(C)C

InChI:

InChI=1/C17H22N2O3/c1-11(20)12-5-7-14(8-6-12)18-16(22)13-9-15(21)19(10-13)17(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,18,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.042 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -2.73469	SlogP: 2.4747	Reactive groups: 0

Topological Properties
Globularity: 0.043793	Sterimol/B1: 2.31318	Sterimol/B2: 3.24742	Sterimol/B3: 3.75298
Sterimol/B4: 5.88529	Sterimol/L: 17.6484

Surface and Volume Properties
Accessible surface: 557.192	Positive charged surface: 354.552	Negative charged surface: 202.64	Volume: 300.5
Hydrophobic surface: 403.089	Hydrophilic surface: 154.103

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.