MMsINC Database Search


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MMsINC code: MMs01231355

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2ccc(cc2C)C)c1C

InChI:

InChI=1/C19H18N2O2/c1-12-9-10-16(13(2)11-12)20-19(22)17-14(3)23-21-18(17)15-7-5-4-6-8-15/h4-11H,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3241 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -5.34418	SlogP: 4.51916	Reactive groups: 0

Topological Properties
Globularity: 0.123353	Sterimol/B1: 2.74954	Sterimol/B2: 5.33326	Sterimol/B3: 5.38101
Sterimol/B4: 7.17251	Sterimol/L: 14.2364

Surface and Volume Properties
Accessible surface: 558.683	Positive charged surface: 291.843	Negative charged surface: 266.84	Volume: 306.25
Hydrophobic surface: 501.521	Hydrophilic surface: 57.162

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.