MMsINC Database Search


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MMsINC code: MMs02990357

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

Oc1cc(C)c(NC(=O)c2cc3c(cc2)cccc3)cc1C

InChI:

InChI=1/C19H17NO2/c1-12-10-18(21)13(2)9-17(12)20-19(22)16-8-7-14-5-3-4-6-15(14)11-16/h3-11,21H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5627 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.19174	SlogP: 4.41454	Reactive groups: 0

Topological Properties
Globularity: 0.0193725	Sterimol/B1: 2.06017	Sterimol/B2: 2.23616	Sterimol/B3: 3.21181
Sterimol/B4: 7.35412	Sterimol/L: 17.0667

Surface and Volume Properties
Accessible surface: 542.993	Positive charged surface: 308.089	Negative charged surface: 224.889	Volume: 289
Hydrophobic surface: 466.911	Hydrophilic surface: 76.082

Pharmacophoric Properties
Hydrogen bond donors: 2	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.