MMsINC Database Search


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MMsINC code: MMs03210211

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(C(C)(C)c1cccnc1)c1ccccc1

InChI:

InChI=1/C15H15NO/c1-15(2,13-9-6-10-16-11-13)14(17)12-7-4-3-5-8-12/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8035 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -2.66456	SlogP: 3.2421	Reactive groups: 0

Topological Properties
Globularity: 0.203853	Sterimol/B1: 1.97498	Sterimol/B2: 3.38353	Sterimol/B3: 4.8806
Sterimol/B4: 6.48068	Sterimol/L: 11.809

Surface and Volume Properties
Accessible surface: 430.084	Positive charged surface: 260.494	Negative charged surface: 169.59	Volume: 232.5
Hydrophobic surface: 357.404	Hydrophilic surface: 72.68

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.