MMsINC Database Search


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MMsINC code: MMs01479980

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

o1cccc1CNC(=O)C(NC(=O)c1ccccc1OCC)C(C)C

InChI:

InChI=1/C19H24N2O4/c1-4-24-16-10-6-5-9-15(16)18(22)21-17(13(2)3)19(23)20-12-14-8-7-11-25-14/h5-11,13,17H,4,12H2,1-3H3,(H,20,23)(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4191 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -4.33139	SlogP: 3.0155	Reactive groups: 0

Topological Properties
Globularity: 0.10491	Sterimol/B1: 1.969	Sterimol/B2: 3.77923	Sterimol/B3: 5.46791
Sterimol/B4: 8.79938	Sterimol/L: 17.3502

Surface and Volume Properties
Accessible surface: 639.313	Positive charged surface: 396.891	Negative charged surface: 242.423	Volume: 342.25
Hydrophobic surface: 507.234	Hydrophilic surface: 132.079

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.