MMsINC Database Search


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MMsINC code: MMs02850482

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

OC(=O)C(NCc1ccccc1)CC(=O)N(CC)CC

InChI:

InChI=1/C15H22N2O3/c1-3-17(4-2)14(18)10-13(15(19)20)16-11-12-8-6-5-7-9-12/h5-9,13,16H,3-4,10-11H2,1-2H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3322 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -1.72414	SlogP: 1.7543	Reactive groups: 0

Topological Properties
Globularity: 0.143447	Sterimol/B1: 2.09422	Sterimol/B2: 5.10297	Sterimol/B3: 6.15537
Sterimol/B4: 6.1898	Sterimol/L: 13.9553

Surface and Volume Properties
Accessible surface: 541.583	Positive charged surface: 360.388	Negative charged surface: 181.195	Volume: 284.125
Hydrophobic surface: 388.701	Hydrophilic surface: 152.882

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.