MMsINC Database Search


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MMsINC code: MMs03545174

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

OC(=O)C(N)C(c1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C19H17NO2/c20-18(19(21)22)17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16/h1-12,17-18H,20H2,(H,21,22)/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.727 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.62745	SlogP: 3.3836	Reactive groups: 0

Topological Properties
Globularity: 0.278618	Sterimol/B1: 2.18031	Sterimol/B2: 3.58867	Sterimol/B3: 5.69521
Sterimol/B4: 6.87061	Sterimol/L: 13.0363

Surface and Volume Properties
Accessible surface: 500.102	Positive charged surface: 281.15	Negative charged surface: 208.522	Volume: 281.75
Hydrophobic surface: 386.269	Hydrophilic surface: 113.833

Pharmacophoric Properties
Hydrogen bond donors: 3	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.