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MMsINC code: MMs00101944

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O=C1C(C(=O)C)C(N(CCc2ccccc2)C1=O)c1ccccc1

InChI:

InChI=1/C20H19NO3/c1-14(22)17-18(16-10-6-3-7-11-16)21(20(24)19(17)23)13-12-15-8-4-2-5-9-15/h2-11,17-18H,12-13H2,1H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4373 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -3.82977	SlogP: 2.68237	Reactive groups: 0

Topological Properties
Globularity: 0.105807	Sterimol/B1: 3.55429	Sterimol/B2: 4.17797	Sterimol/B3: 5.32392
Sterimol/B4: 5.66556	Sterimol/L: 15.304

Surface and Volume Properties
Accessible surface: 534.629	Positive charged surface: 303.556	Negative charged surface: 231.073	Volume: 315.375
Hydrophobic surface: 430.668	Hydrophilic surface: 103.961

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00101945
ASINEX-ZINC00261546