MMsINC Database Search


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MMsINC code: MMs00114401

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O(CC)c1ccccc1Nc1cc(nc2c1cc(cc2)C)C

InChI:

InChI=1/C19H20N2O/c1-4-22-19-8-6-5-7-17(19)21-18-12-14(3)20-16-10-9-13(2)11-15(16)18/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)=105.43 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.75864	SlogP: 4.99394	Reactive groups: 0

Topological Properties
Globularity: 0.0956842	Sterimol/B1: 2.21415	Sterimol/B2: 2.3488	Sterimol/B3: 4.84646
Sterimol/B4: 9.41712	Sterimol/L: 13.4652

Surface and Volume Properties
Accessible surface: 575.588	Positive charged surface: 367.223	Negative charged surface: 202.946	Volume: 301.375
Hydrophobic surface: 522.793	Hydrophilic surface: 52.795

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.