MMsINC Database Search


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MMsINC code: MMs00616422

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1N(CC(=O)NCc2ccc(cc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H16N2O3/c1-12-6-8-13(9-7-12)10-19-16(21)11-20-17(22)14-4-2-3-5-15(14)18(20)23/h2-9H,10-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.66 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.34912	SlogP: 2.17382	Reactive groups: 0

Topological Properties
Globularity: 0.0273651	Sterimol/B1: 2.83459	Sterimol/B2: 3.63402	Sterimol/B3: 3.99718
Sterimol/B4: 3.99726	Sterimol/L: 18.9384

Surface and Volume Properties
Accessible surface: 577.937	Positive charged surface: 327.584	Negative charged surface: 250.352	Volume: 293.125
Hydrophobic surface: 446.534	Hydrophilic surface: 131.403

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.