MMsINC Database Search


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MMsINC code: MMs03120361

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

OC(C(\N=C\c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C16H17NO/c1-13(16(18)15-10-6-3-7-11-15)17-12-14-8-4-2-5-9-14/h2-13,16,18H,1H3/b17-12+/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0211 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.37833	SlogP: 3.3231	Reactive groups: 0

Topological Properties
Globularity: 0.0517724	Sterimol/B1: 2.41332	Sterimol/B2: 2.45422	Sterimol/B3: 4.58822
Sterimol/B4: 5.48903	Sterimol/L: 16.3422

Surface and Volume Properties
Accessible surface: 494.383	Positive charged surface: 287.997	Negative charged surface: 206.386	Volume: 255.25
Hydrophobic surface: 431.282	Hydrophilic surface: 63.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.