MMsINC Database Search


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MMsINC code: MMs00076808

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O(CC)c1ccc(Nc2cc(nc3c2cccc3C)C)cc1

InChI:

InChI=1/C19H20N2O/c1-4-22-16-10-8-15(9-11-16)21-18-12-14(3)20-19-13(2)6-5-7-17(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)=101.167 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.44519	SlogP: 4.99394	Reactive groups: 0

Topological Properties
Globularity: 0.0237511	Sterimol/B1: 2.906	Sterimol/B2: 3.25534	Sterimol/B3: 5.03136
Sterimol/B4: 5.41163	Sterimol/L: 18.0299

Surface and Volume Properties
Accessible surface: 576.39	Positive charged surface: 365.894	Negative charged surface: 204.544	Volume: 301.625
Hydrophobic surface: 523.538	Hydrophilic surface: 52.852

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.