MMsINC Database Search


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MMsINC code: MMs03725438

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

Oc1c(cc(cc1C)\C=N\c1cc(ccc1C)C)C

InChI:

InChI=1/C17H19NO/c1-11-5-6-12(2)16(7-11)18-10-15-8-13(3)17(19)14(4)9-15/h5-10,19H,1-4H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.419 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.903	SlogP: 4.37648	Reactive groups: 0

Topological Properties
Globularity: 0.0637238	Sterimol/B1: 2.31234	Sterimol/B2: 2.69605	Sterimol/B3: 4.62841
Sterimol/B4: 7.16783	Sterimol/L: 14.7751

Surface and Volume Properties
Accessible surface: 527.955	Positive charged surface: 340.639	Negative charged surface: 187.316	Volume: 273.5
Hydrophobic surface: 479.88	Hydrophilic surface: 48.075

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.