MMsINC Database Search


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MMsINC code: MMs00002915

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(NC(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H15NO/c1-12(13-8-4-2-5-9-13)16-15(17)14-10-6-3-7-11-14/h2-12H,1H3,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5254 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.62612	SlogP: 3.2731	Reactive groups: 0

Topological Properties
Globularity: 0.0717121	Sterimol/B1: 2.17388	Sterimol/B2: 2.30004	Sterimol/B3: 4.66618
Sterimol/B4: 6.2279	Sterimol/L: 14.0427

Surface and Volume Properties
Accessible surface: 471.313	Positive charged surface: 255.269	Negative charged surface: 216.045	Volume: 236.25
Hydrophobic surface: 417.625	Hydrophilic surface: 53.688

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.