MMsINC Database Search


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MMsINC code: MMs03546873

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O=C1C2=C(N(CCNCCO)C(=O)c3c2cccc3)c2c1cccc2

InChI:

InChI=1/C20H18N2O3/c23-12-10-21-9-11-22-18-14-6-2-3-7-15(14)19(24)17(18)13-5-1-4-8-16(13)20(22)25/h1-8,21,23H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4828 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -3.91443	SlogP: 1.7889	Reactive groups: 1

Topological Properties
Globularity: 0.046316	Sterimol/B1: 2.62271	Sterimol/B2: 3.64132	Sterimol/B3: 3.94022
Sterimol/B4: 8.19619	Sterimol/L: 16.0433

Surface and Volume Properties
Accessible surface: 573.371	Positive charged surface: 366.909	Negative charged surface: 206.462	Volume: 319
Hydrophobic surface: 437.786	Hydrophilic surface: 135.585

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03546874
PUBCHEM-ZINC06117825