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MMsINC code: MMs01616463

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(Nc1cc(ccc1)CC)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H20N2O/c1-2-14-6-5-7-16(12-14)21-19(22)11-10-15-13-20-18-9-4-3-8-17(15)18/h3-9,12-13,20H,2,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2126 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.5773	SlogP: 4.30154	Reactive groups: 0

Topological Properties
Globularity: 0.059213	Sterimol/B1: 2.24128	Sterimol/B2: 4.41267	Sterimol/B3: 4.63942
Sterimol/B4: 5.50889	Sterimol/L: 18.1039

Surface and Volume Properties
Accessible surface: 582.594	Positive charged surface: 362.627	Negative charged surface: 214.828	Volume: 304.5
Hydrophobic surface: 470.622	Hydrophilic surface: 111.972

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.