MMsINC Database Search


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MMsINC code: MMs02633805

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

Oc1cc2c(cc1C(=O)Nc1ccccc1CC)cccc2

InChI:

InChI=1/C19H17NO2/c1-2-13-7-5-6-10-17(13)20-19(22)16-11-14-8-3-4-9-15(14)12-18(16)21/h3-12,21H,2H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.103 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.54649	SlogP: 4.36007	Reactive groups: 0

Topological Properties
Globularity: 0.0220745	Sterimol/B1: 2.26592	Sterimol/B2: 2.43262	Sterimol/B3: 3.40856
Sterimol/B4: 7.95794	Sterimol/L: 16.1384

Surface and Volume Properties
Accessible surface: 533.451	Positive charged surface: 301.794	Negative charged surface: 221.299	Volume: 288.625
Hydrophobic surface: 448.823	Hydrophilic surface: 84.628

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.