MMsINC Database Search


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MMsINC code: MMs01560479

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O=C1\C(=C(\Nc2ccccc2N)/CC)\C(=O)CC(C)(C)C1C(OC)=O

InChI:

InChI=1/C19H24N2O4/c1-5-12(21-13-9-7-6-8-11(13)20)15-14(22)10-19(2,3)16(17(15)23)18(24)25-4/h6-9,16,21H,5,10,20H2,1-4H3/b15-12-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.675 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -3.78263	SlogP: 2.7021	Reactive groups: 1

Topological Properties
Globularity: 0.19803	Sterimol/B1: 2.13916	Sterimol/B2: 3.0073	Sterimol/B3: 5.43194
Sterimol/B4: 9.89603	Sterimol/L: 14.2099

Surface and Volume Properties
Accessible surface: 582.225	Positive charged surface: 400.653	Negative charged surface: 181.572	Volume: 331.875
Hydrophobic surface: 418.858	Hydrophilic surface: 163.367

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.