MMsINC Database Search


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MMsINC code: MMs01669070

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)CC(=O)NC(C(=O)NCCC)C

InChI:

InChI=1/C15H22N2O3/c1-4-9-16-15(19)11(2)17-14(18)10-12-5-7-13(20-3)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2951 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.67162	SlogP: 1.26857	Reactive groups: 0

Topological Properties
Globularity: 0.0401282	Sterimol/B1: 2.85391	Sterimol/B2: 3.69495	Sterimol/B3: 4.25029
Sterimol/B4: 4.31112	Sterimol/L: 20.0061

Surface and Volume Properties
Accessible surface: 572.177	Positive charged surface: 413.96	Negative charged surface: 158.216	Volume: 284.625
Hydrophobic surface: 443.291	Hydrophilic surface: 128.886

Pharmacophoric Properties
Hydrogen bond donors: 2	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.