MMsINC Database Search


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MMsINC code: MMs00095952

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1cc(N2C(=O)C(N3CCc4c3cccc4)CC2=O)ccc1

InChI:

InChI=1/C19H18N2O3/c1-24-15-7-4-6-14(11-15)21-18(22)12-17(19(21)23)20-10-9-13-5-2-3-8-16(13)20/h2-8,11,17H,9-10,12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.667 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.85505	SlogP: 2.38977	Reactive groups: 0

Topological Properties
Globularity: 0.0808493	Sterimol/B1: 2.42707	Sterimol/B2: 4.84707	Sterimol/B3: 5.41042
Sterimol/B4: 5.64371	Sterimol/L: 16.0227

Surface and Volume Properties
Accessible surface: 558.923	Positive charged surface: 365.065	Negative charged surface: 193.858	Volume: 306.875
Hydrophobic surface: 477.912	Hydrophilic surface: 81.011

Pharmacophoric Properties
Hydrogen bond donors: 0	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.