MMsINC Database Search


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MMsINC code: MMs00094399

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1ncccc1

InChI:

InChI=1/C20H17N3O3/c1-26-15-11-9-14(10-12-15)19(24)22-17-7-3-2-6-16(17)20(25)23-18-8-4-5-13-21-18/h2-13H,1H3,(H,22,24)(H,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.592 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.42836	SlogP: 3.5948	Reactive groups: 0

Topological Properties
Globularity: 0.0182415	Sterimol/B1: 2.5188	Sterimol/B2: 3.42533	Sterimol/B3: 4.0532
Sterimol/B4: 9.79746	Sterimol/L: 15.9962

Surface and Volume Properties
Accessible surface: 616.412	Positive charged surface: 389.833	Negative charged surface: 226.579	Volume: 328.625
Hydrophobic surface: 533.45	Hydrophilic surface: 82.962

Pharmacophoric Properties
Hydrogen bond donors: 2	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.