MMsINC Database Search


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MMsINC code: MMs00110595

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

Oc1cc2c(cc1C(=O)Nc1cc(ccc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8863 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -5.34472	SlogP: 4.10612	Reactive groups: 0

Topological Properties
Globularity: 0.0217077	Sterimol/B1: 2.31971	Sterimol/B2: 2.83033	Sterimol/B3: 3.63059
Sterimol/B4: 6.58954	Sterimol/L: 16.5006

Surface and Volume Properties
Accessible surface: 512.055	Positive charged surface: 288.643	Negative charged surface: 213.739	Volume: 271.875
Hydrophobic surface: 439.036	Hydrophilic surface: 73.019

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.