MMsINC Database Search


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MMsINC code: MMs00586036

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CC)c1ccc(Nc2cc(nc3c2cc(OC)cc3)C)cc1

InChI:

InChI=1/C19H20N2O2/c1-4-23-15-7-5-14(6-8-15)21-19-11-13(2)20-18-10-9-16(22-3)12-17(18)19/h5-12H,4H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.593 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.3351	SlogP: 4.69412	Reactive groups: 0

Topological Properties
Globularity: 0.0224932	Sterimol/B1: 2.82544	Sterimol/B2: 3.23504	Sterimol/B3: 4.44039
Sterimol/B4: 6.75323	Sterimol/L: 18.0872

Surface and Volume Properties
Accessible surface: 594.381	Positive charged surface: 400.784	Negative charged surface: 187.642	Volume: 308.875
Hydrophobic surface: 523.587	Hydrophilic surface: 70.794

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.