MMsINC Database Search


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MMsINC code: MMs00572377

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(Nc1ccc(cc1)Cc1ncccc1)C1CC1

InChI:

InChI=1/C16H16N2O/c19-16(13-6-7-13)18-14-8-4-12(5-9-14)11-15-3-1-2-10-17-15/h1-5,8-10,13H,6-7,11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2641 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -2.59354	SlogP: 3.02087	Reactive groups: 0

Topological Properties
Globularity: 0.0798946	Sterimol/B1: 2.40071	Sterimol/B2: 3.62374	Sterimol/B3: 4.86843
Sterimol/B4: 4.86934	Sterimol/L: 15.6915

Surface and Volume Properties
Accessible surface: 518.838	Positive charged surface: 339.199	Negative charged surface: 179.639	Volume: 260
Hydrophobic surface: 433.296	Hydrophilic surface: 85.542

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.