MMsINC Database Search


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MMsINC code: MMs02945148

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1cc3c(cc1)C(=O)N(CCC(C)C)C3=O)cccc2

InChI:

InChI=1/C20H18N2O3/c1-12(2)9-10-22-19(23)14-8-7-13(11-15(14)20(22)24)18-21-16-5-3-4-6-17(16)25-18/h3-8,11-12H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5629 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -6.80982	SlogP: 4.1369	Reactive groups: 0

Topological Properties
Globularity: 0.022919	Sterimol/B1: 2.85799	Sterimol/B2: 3.96896	Sterimol/B3: 4.45958
Sterimol/B4: 4.82618	Sterimol/L: 19.7843

Surface and Volume Properties
Accessible surface: 602.627	Positive charged surface: 357.655	Negative charged surface: 244.972	Volume: 320.75
Hydrophobic surface: 447.278	Hydrophilic surface: 155.349

Pharmacophoric Properties
Hydrogen bond donors: 0	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.