MMsINC Database Search


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MMsINC code: MMs02243268

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O=C(NCc1ccc[n+]([O-])c1)c1cc(cc(c1)C)C

InChI:

InChI=1/C15H16N2O2/c1-11-6-12(2)8-14(7-11)15(18)16-9-13-4-3-5-17(19)10-13/h3-8,10H,9H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0337 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.3219	SlogP: 2.13324	Reactive groups: 0

Topological Properties
Globularity: 0.0604732	Sterimol/B1: 1.969	Sterimol/B2: 3.63961	Sterimol/B3: 4.20933
Sterimol/B4: 7.4191	Sterimol/L: 15.329

Surface and Volume Properties
Accessible surface: 515.768	Positive charged surface: 276.082	Negative charged surface: 239.685	Volume: 255.625
Hydrophobic surface: 426.01	Hydrophilic surface: 89.758

Pharmacophoric Properties
Hydrogen bond donors: 1	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.