MMsINC Database Search


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MMsINC code: MMs03002122

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

O(C)c1cc(NC(=O)c2c3c(ccc2)cccc3)ccc1

InChI:

InChI=1/C18H15NO2/c1-21-15-9-5-8-14(12-15)19-18(20)17-11-4-7-13-6-2-3-10-16(13)17/h2-12H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.171 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -5.28313	SlogP: 4.1007	Reactive groups: 0

Topological Properties
Globularity: 0.0262355	Sterimol/B1: 2.03858	Sterimol/B2: 3.17822	Sterimol/B3: 3.66396
Sterimol/B4: 6.66418	Sterimol/L: 15.3384

Surface and Volume Properties
Accessible surface: 516.545	Positive charged surface: 304.245	Negative charged surface: 201.482	Volume: 274.75
Hydrophobic surface: 477.586	Hydrophilic surface: 38.959

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

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.