MMsINC Database Search


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MMsINC code: MMs03452856

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(Nc1nc(cc(c1)C)C)c1cc(ccc1)C

InChI:

InChI=1/C15H16N2O/c1-10-5-4-6-13(8-10)15(18)17-14-9-11(2)7-12(3)16-14/h4-9H,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7116 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.66922	SlogP: 3.25916	Reactive groups: 0

Topological Properties
Globularity: 0.00951522	Sterimol/B1: 2.49977	Sterimol/B2: 2.54433	Sterimol/B3: 3.58949
Sterimol/B4: 5.84681	Sterimol/L: 15.3419

Surface and Volume Properties
Accessible surface: 496.876	Positive charged surface: 302.489	Negative charged surface: 194.387	Volume: 249.5
Hydrophobic surface: 445.491	Hydrophilic surface: 51.385

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.