MMsINC Database Search


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MMsINC code: MMs00850068

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(C)c1ccc(OC)cc1NC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18N2O3/c1-22-13-7-8-17(23-2)16(10-13)20-18(21)9-12-11-19-15-6-4-3-5-14(12)15/h3-8,10-11,19H,9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8316 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.807	SlogP: 3.36627	Reactive groups: 0

Topological Properties
Globularity: 0.11294	Sterimol/B1: 2.56831	Sterimol/B2: 4.07239	Sterimol/B3: 5.04661
Sterimol/B4: 9.34433	Sterimol/L: 14.5285

Surface and Volume Properties
Accessible surface: 576.23	Positive charged surface: 404.808	Negative charged surface: 167.668	Volume: 300.5
Hydrophobic surface: 479.075	Hydrophilic surface: 97.155

Pharmacophoric Properties
Hydrogen bond donors: 2	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.