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MMsINC code: MMs02261543

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)c1cc(N)ccc1CCc1ccccc1

InChI:

InChI=1/C15H15NO2/c16-13-9-8-12(14(10-13)15(17)18)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7,16H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0756 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.56646	SlogP: 2.75214	Reactive groups: 0

Topological Properties
Globularity: 0.0246565	Sterimol/B1: 2.74764	Sterimol/B2: 2.86873	Sterimol/B3: 3.94324
Sterimol/B4: 5.46259	Sterimol/L: 15.0429

Surface and Volume Properties
Accessible surface: 467.19	Positive charged surface: 281.903	Negative charged surface: 185.286	Volume: 241.25
Hydrophobic surface: 336.374	Hydrophilic surface: 130.816

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02261544
NCID-ZINC01610705