MMsINC Database Search


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MMsINC code: MMs00571908

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)NCc1ccc(-n2cccc2)cc1

InChI:

InChI=1/C20H20N2O2/c1-2-24-19-11-7-17(8-12-19)20(23)21-15-16-5-9-18(10-6-16)22-13-3-4-14-22/h3-14H,2,15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3742 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -3.83759	SlogP: 4.0724	Reactive groups: 0

Topological Properties
Globularity: 0.0428177	Sterimol/B1: 2.56944	Sterimol/B2: 3.62213	Sterimol/B3: 3.62296
Sterimol/B4: 8.0618	Sterimol/L: 18.7223

Surface and Volume Properties
Accessible surface: 620.139	Positive charged surface: 349.596	Negative charged surface: 270.543	Volume: 324.625
Hydrophobic surface: 504.567	Hydrophilic surface: 115.572

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.