MMsINC Database Search


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MMsINC code: MMs00498489

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O=C1N(CCc2ccccc2)C(=O)c2c(C1)cccc2

InChI:

InChI=1/C17H15NO2/c19-16-12-14-8-4-5-9-15(14)17(20)18(16)11-10-13-6-2-1-3-7-13/h1-9H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2729 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -3.82557	SlogP: 2.45414	Reactive groups: 0

Topological Properties
Globularity: 0.0210241	Sterimol/B1: 2.7303	Sterimol/B2: 2.75927	Sterimol/B3: 3.83636
Sterimol/B4: 4.7409	Sterimol/L: 16.3918

Surface and Volume Properties
Accessible surface: 494.794	Positive charged surface: 279.495	Negative charged surface: 215.299	Volume: 259.875
Hydrophobic surface: 435.892	Hydrophilic surface: 58.902

Pharmacophoric Properties
Hydrogen bond donors: 0	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.