MMsINC Database Search


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MMsINC code: MMs00602954

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

Oc1cc2c(cc1C(=O)Nc1ccc(cc1C)C)cccc2

InChI:

InChI=1/C19H17NO2/c1-12-7-8-17(13(2)9-12)20-19(22)16-10-14-5-3-4-6-15(14)11-18(16)21/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)=94.632 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.50519	SlogP: 4.41454	Reactive groups: 0

Topological Properties
Globularity: 0.0157602	Sterimol/B1: 2.61812	Sterimol/B2: 2.851	Sterimol/B3: 4.74733
Sterimol/B4: 4.78203	Sterimol/L: 17.174

Surface and Volume Properties
Accessible surface: 547.642	Positive charged surface: 311.021	Negative charged surface: 226.947	Volume: 289.625
Hydrophobic surface: 477.956	Hydrophilic surface: 69.686

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.