MMsINC Database Search


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MMsINC code: MMs03192530

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(CC(O\N=C(\N)/c1cc(ccc1)C)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H18N2O3/c1-14-6-4-9-16(12-14)20(21)22-25-19(23)13-24-18-11-5-8-15-7-2-3-10-17(15)18/h2-12H,13H2,1H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.2 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -6.35685	SlogP: 3.39072	Reactive groups: 0

Topological Properties
Globularity: 0.00249432	Sterimol/B1: 2.37814	Sterimol/B2: 2.5125	Sterimol/B3: 4.51871
Sterimol/B4: 5.5434	Sterimol/L: 20.2064

Surface and Volume Properties
Accessible surface: 624.253	Positive charged surface: 355.076	Negative charged surface: 258.491	Volume: 323.25
Hydrophobic surface: 513.289	Hydrophilic surface: 110.964

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.