MMsINC Database Search


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MMsINC code: MMs02663629

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

Oc1cc(NC(=O)c2ccc(cc2)C)ccc1C

InChI:

InChI=1/C15H15NO2/c1-10-3-6-12(7-4-10)15(18)16-13-8-5-11(2)14(17)9-13/h3-9,17H,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5941 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.62731	SlogP: 3.26134	Reactive groups: 0

Topological Properties
Globularity: 0.0197123	Sterimol/B1: 2.62357	Sterimol/B2: 2.84942	Sterimol/B3: 3.8442
Sterimol/B4: 4.05205	Sterimol/L: 16.0954

Surface and Volume Properties
Accessible surface: 488.668	Positive charged surface: 287.015	Negative charged surface: 201.653	Volume: 241.5
Hydrophobic surface: 406.732	Hydrophilic surface: 81.936

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.