MMsINC Database Search


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MMsINC code: MMs03448050

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

Oc1c2c(cccc2)c(NC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H15NO2/c1-12-6-8-13(9-7-12)18(21)19-16-10-11-17(20)15-5-3-2-4-14(15)16/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)=91.6164 kcal/mol

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

Topological Properties
Globularity: 0.0157241	Sterimol/B1: 2.55094	Sterimol/B2: 2.67572	Sterimol/B3: 4.52861
Sterimol/B4: 5.49588	Sterimol/L: 15.7924

Surface and Volume Properties
Accessible surface: 515.355	Positive charged surface: 278.483	Negative charged surface: 227.199	Volume: 272.5
Hydrophobic surface: 437.457	Hydrophilic surface: 77.898

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.