MMsINC Database Search


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MMsINC code: MMs00780289

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

O=C1N(CCCOC)C(=O)c2c3c1ccc(c3ccc2)C(=O)c1ccccc1

InChI:

InChI=1/C23H19NO4/c1-28-14-6-13-24-22(26)18-10-5-9-16-17(11-12-19(20(16)18)23(24)27)21(25)15-7-3-2-4-8-15/h2-5,7-12H,6,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4698 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -6.22983	SlogP: 3.7033	Reactive groups: 0

Topological Properties
Globularity: 0.0964861	Sterimol/B1: 2.37683	Sterimol/B2: 2.98657	Sterimol/B3: 5.64466
Sterimol/B4: 6.3482	Sterimol/L: 19.1754

Surface and Volume Properties
Accessible surface: 625.843	Positive charged surface: 383.307	Negative charged surface: 236.236	Volume: 353.5
Hydrophobic surface: 526.75	Hydrophilic surface: 99.093

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.