MMsINC Database Search


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MMsINC code: MMs00893443

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O=C(C)c1cc(n(CC(=O)NC(C)(C)C)c1C)-c1ccccc1

InChI:

InChI=1/C19H24N2O2/c1-13-16(14(2)22)11-17(15-9-7-6-8-10-15)21(13)12-18(23)20-19(3,4)5/h6-11H,12H2,1-5H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9451 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -3.89715	SlogP: 3.84722	Reactive groups: 0

Topological Properties
Globularity: 0.101132	Sterimol/B1: 2.37911	Sterimol/B2: 2.57733	Sterimol/B3: 4.81544
Sterimol/B4: 10.1563	Sterimol/L: 14.7931

Surface and Volume Properties
Accessible surface: 565.778	Positive charged surface: 346.856	Negative charged surface: 218.922	Volume: 326.375
Hydrophobic surface: 454.143	Hydrophilic surface: 111.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.