MMsINC Database Search


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MMsINC code: MMs00496319

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C16H18N2O4/c1-10-6-5-7-14(17-10)18-16(19)11-8-12(20-2)15(22-4)13(9-11)21-3/h5-9H,1-4H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0039 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.87252	SlogP: 2.66812	Reactive groups: 0

Topological Properties
Globularity: 0.0181423	Sterimol/B1: 2.61969	Sterimol/B2: 2.81899	Sterimol/B3: 3.85803
Sterimol/B4: 7.97591	Sterimol/L: 16.2921

Surface and Volume Properties
Accessible surface: 567.874	Positive charged surface: 429.735	Negative charged surface: 138.139	Volume: 289.625
Hydrophobic surface: 497.848	Hydrophilic surface: 70.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.