MMsINC Database Search


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MMsINC code: MMs01522179

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O=C1N(CC(=O)Nc2c(cc(cc2C)C)C)C(=O)C2C1CCCC2

InChI:

InChI=1/C19H24N2O3/c1-11-8-12(2)17(13(3)9-11)20-16(22)10-21-18(23)14-6-4-5-7-15(14)19(21)24/h8-9,14-15H,4-7,10H2,1-3H3,(H,20,22)/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0141 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -4.08034	SlogP: 2.72556	Reactive groups: 0

Topological Properties
Globularity: 0.0594368	Sterimol/B1: 2.66827	Sterimol/B2: 3.2943	Sterimol/B3: 4.70934
Sterimol/B4: 5.78699	Sterimol/L: 17.1173

Surface and Volume Properties
Accessible surface: 585.599	Positive charged surface: 389.829	Negative charged surface: 195.77	Volume: 322.875
Hydrophobic surface: 500.336	Hydrophilic surface: 85.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.