MMsINC Database Search


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MMsINC code: MMs01078753

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NCc1ccccc1)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H20N2O/c22-19(21-13-15-7-2-1-3-8-15)12-6-9-16-14-20-18-11-5-4-10-17(16)18/h1-5,7-8,10-11,14,20H,6,9,12-13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6173 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -3.73397	SlogP: 4.07337	Reactive groups: 0

Topological Properties
Globularity: 0.0313265	Sterimol/B1: 2.88874	Sterimol/B2: 3.91783	Sterimol/B3: 4.52032
Sterimol/B4: 4.94389	Sterimol/L: 18.9814

Surface and Volume Properties
Accessible surface: 589.859	Positive charged surface: 363.688	Negative charged surface: 221.595	Volume: 304.25
Hydrophobic surface: 491.519	Hydrophilic surface: 98.34

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.